benzoyl isothiocyanate;4-tert-butyl-N-(1H-indol-4-yl)-1,3-thiazol-2-amine;1H-indol-4-amine;N-(1H-indol-4-ylcarbamothioyl)benzamide;1H-indol-4-ylthiourea

C56H52N12O2S4 — CID 158511190

IUPACbenzoyl isothiocyanate;4-tert-butyl-N-(1H-indol-4-yl)-1,3-thiazol-2-amine;1H-indol-4-amine;N-(1H-indol-4-ylcarbamothioyl)benzamide;1H-indol-4-ylthiourea
SMILESCC(C)(C)c1csc(Nc2cccc3[nH]ccc23)n1.NC(=S)Nc1cccc2[nH]ccc12.Nc1cccc2[nH]ccc12.O=C(N=C=S)c1ccccc1.O=C(NC(=S)Nc1cccc2[nH]ccc12)c1ccccc1
InChIInChI=1S/C16H13N3OS.C15H17N3S.C9H9N3S.C8H8N2.C8H5NOS/c20-15(11-5-2-1-3-6-11)19-16(21)18-14-8-4-7-13-12(14)9-10-17-13;1-15(2,3)13-9-19-14(18-13)17-12-6-4-5-11-10(12)7-8-16-11;10-9(13)12-8-3-1-2-7-6(8)4-5-11-7;9-7-2-1-3-8-6(7)4-5-10-8;10-8(9-6-11)7-4-2-1-3-5-7/h1-10,17H,(H2,18,19,20,21);4-9,16H,1-3H3,(H,17,18);1-5,11H,(H3,10,12,13);1-5,10H,9H2;1-5H
InChIKeyHLBPEYUQXFMXBB-UHFFFAOYSA-N
MW1053.38 g/mol
LogP13.46
Rot. Bonds6

About benzoyl isothiocyanate;4-tert-butyl-N-(1H-indol-4-yl)-1,3-thiazol-2-amine;1H-indol-4-amine;N-(1H-indol-4-ylcarbamothioyl)benzamide;1H-indol-4-ylthiourea

benzoyl isothiocyanate;4-tert-butyl-N-(1H-indol-4-yl)-1,3-thiazol-2-amine;1H-indol-4-amine;N-(1H-indol-4-ylcarbamothioyl)benzamide;1H-indol-4-ylthiourea (PubChem CID 158511190) has the molecular formula C56H52N12O2S4 and a molecular weight of 1053.38 g/mol. Its IUPAC name is benzoyl isothiocyanate;4-tert-butyl-N-(1H-indol-4-yl)-1,3-thiazol-2-amine;1H-indol-4-amine;N-(1H-indol-4-ylcarbamothioyl)benzamide;1H-indol-4-ylthiourea.

Molecular Properties

Compound Namebenzoyl isothiocyanate;4-tert-butyl-N-(1H-indol-4-yl)-1,3-thiazol-2-amine;1H-indol-4-amine;N-(1H-indol-4-ylcarbamothioyl)benzamide;1H-indol-4-ylthiourea
PubChem CID158511190
Molecular FormulaC56H52N12O2S4
Molecular Weight1053.38 g/mol
Exact Mass1052.32
IUPAC Namebenzoyl isothiocyanate;4-tert-butyl-N-(1H-indol-4-yl)-1,3-thiazol-2-amine;1H-indol-4-amine;N-(1H-indol-4-ylcarbamothioyl)benzamide;1H-indol-4-ylthiourea
SMILESCC(C)(C)c1csc(Nc2cccc3[nH]ccc23)n1.NC(=S)Nc1cccc2[nH]ccc12.Nc1cccc2[nH]ccc12.O=C(N=C=S)c1ccccc1.O=C(NC(=S)Nc1cccc2[nH]ccc12)c1ccccc1
InChIInChI=1S/C16H13N3OS.C15H17N3S.C9H9N3S.C8H8N2.C8H5NOS/c20-15(11-5-2-1-3-6-11)19-16(21)18-14-8-4-7-13-12(14)9-10-17-13;1-15(2,3)13-9-19-14(18-13)17-12-6-4-5-11-10(12)7-8-16-11;10-9(13)12-8-3-1-2-7-6(8)4-5-11-7;9-7-2-1-3-8-6(7)4-5-10-8;10-8(9-6-11)7-4-2-1-3-5-7/h1-10,17H,(H2,18,19,20,21);4-9,16H,1-3H3,(H,17,18);1-5,11H,(H3,10,12,13);1-5,10H,9H2;1-5H
InChIKeyHLBPEYUQXFMXBB-UHFFFAOYSA-N
XLogP13.46
TPSA222.71 Ų
H-Bond Donors10
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001053.38
LogP ≤ 513.46
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(2-acetamido-6-methylphenyl)-1,3-thiazol-2-yl]carbamothioyl]benzamide
CID 174335205
N-(4-tert-butyl-1,3-thiazol-2-yl)-2-hydrazinylbenzamide
CID 62237194
2-(2-aminophenyl)sulfanyl-N-(4-tert-butyl-1,3-thiazol-2-yl)acetamide
CID 8553866
N-[(4-tert-butyl-1,3-thiazol-2-yl)carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide
CID 23739544
N-(1H-indol-4-yl)-2,2-dimethylpropanamide
CID 110730904
N-(1H-indol-4-yl)-2-methyl-2-phenylpropanamide
CID 110473243
6-[(4-tert-butyl-1,3-thiazol-2-yl)amino]pyridine-2-carbothioamide
CID 64589638
ethyl 2-[2-(benzoylcarbamothioylamino)-1,3-thiazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 141182671
N-[(4-amino-2,3-dimethylphenyl)carbamothioyl]benzamide
CID 174769046
benzoyl isothiocyanate;deuterioethane;2,2-difluoro-1,3-benzodioxol-5-amine;N-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamothioyl]benzamide
CID 163810869
methyl 5-amino-6-[(4-tert-butyl-1,3-thiazol-2-yl)amino]pyridine-2-carboxylate
CID 114405863
4-amino-N-(4-tert-butyl-1,3-thiazol-2-yl)-1H-pyrrole-2-carboxamide
CID 54960547

Frequently Asked Questions

What is the IUPAC name of benzoyl isothiocyanate;4-tert-butyl-N-(1H-indol-4-yl)-1,3-thiazol-2-amine;1H-indol-4-amine;N-(1H-indol-4-ylcarbamothioyl)benzamide;1H-indol-4-ylthiourea?
The IUPAC name of benzoyl isothiocyanate;4-tert-butyl-N-(1H-indol-4-yl)-1,3-thiazol-2-amine;1H-indol-4-amine;N-(1H-indol-4-ylcarbamothioyl)benzamide;1H-indol-4-ylthiourea (CID 158511190) is benzoyl isothiocyanate;4-tert-butyl-N-(1H-indol-4-yl)-1,3-thiazol-2-amine;1H-indol-4-amine;N-(1H-indol-4-ylcarbamothioyl)benzamide;1H-indol-4-ylthiourea.
What is the SMILES notation for benzoyl isothiocyanate;4-tert-butyl-N-(1H-indol-4-yl)-1,3-thiazol-2-amine;1H-indol-4-amine;N-(1H-indol-4-ylcarbamothioyl)benzamide;1H-indol-4-ylthiourea?
The canonical SMILES for benzoyl isothiocyanate;4-tert-butyl-N-(1H-indol-4-yl)-1,3-thiazol-2-amine;1H-indol-4-amine;N-(1H-indol-4-ylcarbamothioyl)benzamide;1H-indol-4-ylthiourea is CC(C)(C)c1csc(Nc2cccc3[nH]ccc23)n1.NC(=S)Nc1cccc2[nH]ccc12.Nc1cccc2[nH]ccc12.O=C(N=C=S)c1ccccc1.O=C(NC(=S)Nc1cccc2[nH]ccc12)c1ccccc1.
What is the InChIKey of benzoyl isothiocyanate;4-tert-butyl-N-(1H-indol-4-yl)-1,3-thiazol-2-amine;1H-indol-4-amine;N-(1H-indol-4-ylcarbamothioyl)benzamide;1H-indol-4-ylthiourea?
The InChIKey is HLBPEYUQXFMXBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3OS.C15H17N3S.C9H9N3S.C8H8N2.C8H5NOS/c20-15(11-5-2-1-3-6-11)19-16(21)18-14-8-4-7-13-12(14)9-10-17-13;1-15(2,3)13-9-19-14(18-13)17-12-6-4-5-11-10(12)7-8-16-11;10-9(13)12-8-3-1-2-7-6(8)4-5-11-7;9-7-2-1-3-8-6(7)4-5-10-8;10-8(9-6-11)7-4-2-1-3-5-7/h1-10,17H,(H2,18,19,20,21);4-9,16H,1-3H3,(H,17,18);1-5,11H,(H3,10,12,13);1-5,10H,9H2;1-5H.
What are the key properties of benzoyl isothiocyanate;4-tert-butyl-N-(1H-indol-4-yl)-1,3-thiazol-2-amine;1H-indol-4-amine;N-(1H-indol-4-ylcarbamothioyl)benzamide;1H-indol-4-ylthiourea?
benzoyl isothiocyanate;4-tert-butyl-N-(1H-indol-4-yl)-1,3-thiazol-2-amine;1H-indol-4-amine;N-(1H-indol-4-ylcarbamothioyl)benzamide;1H-indol-4-ylthiourea has a molecular weight of 1053.38 g/mol, XLogP of 13.46, 6 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzoyl isothiocyanate;4-tert-butyl-N-(1H-indol-4-yl)-1,3-thiazol-2-amine;1H-indol-4-amine;N-(1H-indol-4-ylcarbamothioyl)benzamide;1H-indol-4-ylthiourea is sourced from PubChem (CID 158511190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).