tert-butyl N-[2-[[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]carbamothioylamino]ethyl]carbamate

C19H26N4O2S2 — CID 84560225

IUPACtert-butyl N-[2-[[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]carbamothioylamino]ethyl]carbamate
SMILESCc1ccc(-c2csc(NC(=S)NCCNC(=O)OC(C)(C)C)n2)cc1C
InChIInChI=1S/C19H26N4O2S2/c1-12-6-7-14(10-13(12)2)15-11-27-17(22-15)23-16(26)20-8-9-21-18(24)25-19(3,4)5/h6-7,10-11H,8-9H2,1-5H3,(H,21,24)(H2,20,22,23,26)
InChIKeyBXGHKBXTVLRSEF-UHFFFAOYSA-N
MW406.58 g/mol
LogP4.24
Rot. Bonds5

About tert-butyl N-[2-[[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]carbamothioylamino]ethyl]carbamate

tert-butyl N-[2-[[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]carbamothioylamino]ethyl]carbamate (PubChem CID 84560225) has the molecular formula C19H26N4O2S2 and a molecular weight of 406.58 g/mol. Its IUPAC name is tert-butyl N-[2-[[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]carbamothioylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]carbamothioylamino]ethyl]carbamate
PubChem CID84560225
Molecular FormulaC19H26N4O2S2
Molecular Weight406.58 g/mol
Exact Mass406.15
IUPAC Nametert-butyl N-[2-[[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]carbamothioylamino]ethyl]carbamate
SMILESCc1ccc(-c2csc(NC(=S)NCCNC(=O)OC(C)(C)C)n2)cc1C
InChIInChI=1S/C19H26N4O2S2/c1-12-6-7-14(10-13(12)2)15-11-27-17(22-15)23-16(26)20-8-9-21-18(24)25-19(3,4)5/h6-7,10-11H,8-9H2,1-5H3,(H,21,24)(H2,20,22,23,26)
InChIKeyBXGHKBXTVLRSEF-UHFFFAOYSA-N
XLogP4.24
TPSA75.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.58
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate
CID 139371491
tert-butyl N-[4-(6-methylnaphthalen-2-yl)-1,3-thiazol-2-yl]carbamate
CID 163770147
tert-butyl N-[2-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate
CID 139370768
3-(4-tert-butylphenyl)-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]propanamide
CID 19221286
tert-butyl N-[2-[[4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate
CID 167395449
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]cyclobutanecarboxamide
CID 1224000
3-chloro-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]propanamide
CID 19183949
2-(4-bromophenyl)-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]acetamide
CID 7915491
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]cyclohexanecarboxamide
CID 733842
2-N,6-N-bis[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]pyridine-2,6-dicarboxamide
CID 4653670
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-4-(methylamino)butanamide
CID 119677128
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-methyl-3-(methylamino)propanamide
CID 119677142

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]carbamothioylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]carbamothioylamino]ethyl]carbamate (CID 84560225) is tert-butyl N-[2-[[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]carbamothioylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]carbamothioylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]carbamothioylamino]ethyl]carbamate is Cc1ccc(-c2csc(NC(=S)NCCNC(=O)OC(C)(C)C)n2)cc1C.
What is the InChIKey of tert-butyl N-[2-[[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]carbamothioylamino]ethyl]carbamate?
The InChIKey is BXGHKBXTVLRSEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O2S2/c1-12-6-7-14(10-13(12)2)15-11-27-17(22-15)23-16(26)20-8-9-21-18(24)25-19(3,4)5/h6-7,10-11H,8-9H2,1-5H3,(H,21,24)(H2,20,22,23,26).
What are the key properties of tert-butyl N-[2-[[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]carbamothioylamino]ethyl]carbamate?
tert-butyl N-[2-[[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]carbamothioylamino]ethyl]carbamate has a molecular weight of 406.58 g/mol, XLogP of 4.24, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]carbamothioylamino]ethyl]carbamate is sourced from PubChem (CID 84560225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).