2-carbamothioyl-5-cyclopropyl-N-(6,6,6-trifluoro-5-iminohexyl)-1,3-thiazole-4-carboxamide

C14H17F3N4OS2 — CID 126546910

IUPAC2-carbamothioyl-5-cyclopropyl-N-(6,6,6-trifluoro-5-iminohexyl)-1,3-thiazole-4-carboxamide
SMILES[H]/N=C(/CCCCNC(=O)c1nc(C(N)=S)sc1C1CC1)C(F)(F)F
InChIInChI=1S/C14H17F3N4OS2/c15-14(16,17)8(18)3-1-2-6-20-12(22)9-10(7-4-5-7)24-13(21-9)11(19)23/h7,18H,1-6H2,(H2,19,23)(H,20,22)/b18-8-
InChIKeyCRTLFRFTORXLFO-LSCVHKIXSA-N
MW378.45 g/mol
LogP3.14
Rot. Bonds8

About 2-carbamothioyl-5-cyclopropyl-N-(6,6,6-trifluoro-5-iminohexyl)-1,3-thiazole-4-carboxamide

2-carbamothioyl-5-cyclopropyl-N-(6,6,6-trifluoro-5-iminohexyl)-1,3-thiazole-4-carboxamide (PubChem CID 126546910) has the molecular formula C14H17F3N4OS2 and a molecular weight of 378.45 g/mol. Its IUPAC name is 2-carbamothioyl-5-cyclopropyl-N-(6,6,6-trifluoro-5-iminohexyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-carbamothioyl-5-cyclopropyl-N-(6,6,6-trifluoro-5-iminohexyl)-1,3-thiazole-4-carboxamide
PubChem CID126546910
Molecular FormulaC14H17F3N4OS2
Molecular Weight378.45 g/mol
Exact Mass378.08
IUPAC Name2-carbamothioyl-5-cyclopropyl-N-(6,6,6-trifluoro-5-iminohexyl)-1,3-thiazole-4-carboxamide
SMILES[H]/N=C(/CCCCNC(=O)c1nc(C(N)=S)sc1C1CC1)C(F)(F)F
InChIInChI=1S/C14H17F3N4OS2/c15-14(16,17)8(18)3-1-2-6-20-12(22)9-10(7-4-5-7)24-13(21-9)11(19)23/h7,18H,1-6H2,(H2,19,23)(H,20,22)/b18-8-
InChIKeyCRTLFRFTORXLFO-LSCVHKIXSA-N
XLogP3.14
TPSA91.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-cyclopropyl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-N-(6,6,6-trifluoro-5-oxohexyl)-1,3-thiazole-4-carboxamide
CID 126582843
US9216962, Cfh395-M
CID 71468528
US9216962, Cfh449
CID 71468669
methyl 5-cyclopropyl-N-[(E)-prop-1-enyl]-4-[(6,6,6-trifluoro-5-oxohexyl)carbamoyl]-1,3-thiazole-2-carboximidothioate
CID 130348561
2-(2,3-dihydro-1,3-thiazol-2-yl)-5-(2-methylpropyl)-N-(6,6,6-trifluoro-5-oxohexyl)-1,3-thiazole-4-carboxamide
CID 130348666
5-cyclopropyl-2-(2,3-dihydro-1,3-thiazol-2-yl)-N-(6,6,6-trifluoro-5-oxohexyl)-1,3-thiazole-4-carboxamide
CID 144935370
N-(4,4-difluorocyclohexyl)-2-methyl-5-propan-2-yl-1,3-thiazole-4-carboxamide
CID 175397021
(2-bromo-5-cyclopropyl-1,3-thiazol-4-yl)-[(3R)-3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
CID 100729971
(2-bromo-5-cyclopropyl-1,3-thiazol-4-yl)-[(3S)-3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
CID 100729982
(2-Bromo-5-cyclopropyl-1,3-thiazol-4-yl)-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
CID 119036674
N-(3-amino-2,2-difluoropropyl)-2-methyl-4-(2-methylpropyl)-1,3-thiazole-5-carboxamide;dihydrochloride
CID 120410239
N-(3-amino-2,2-difluoropropyl)-2-methyl-4-(2-methylpropyl)-1,3-thiazole-5-carboxamide
CID 120410240

Frequently Asked Questions

What is the IUPAC name of 2-carbamothioyl-5-cyclopropyl-N-(6,6,6-trifluoro-5-iminohexyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-carbamothioyl-5-cyclopropyl-N-(6,6,6-trifluoro-5-iminohexyl)-1,3-thiazole-4-carboxamide (CID 126546910) is 2-carbamothioyl-5-cyclopropyl-N-(6,6,6-trifluoro-5-iminohexyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-carbamothioyl-5-cyclopropyl-N-(6,6,6-trifluoro-5-iminohexyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-carbamothioyl-5-cyclopropyl-N-(6,6,6-trifluoro-5-iminohexyl)-1,3-thiazole-4-carboxamide is [H]/N=C(/CCCCNC(=O)c1nc(C(N)=S)sc1C1CC1)C(F)(F)F.
What is the InChIKey of 2-carbamothioyl-5-cyclopropyl-N-(6,6,6-trifluoro-5-iminohexyl)-1,3-thiazole-4-carboxamide?
The InChIKey is CRTLFRFTORXLFO-LSCVHKIXSA-N. The full InChI is InChI=1S/C14H17F3N4OS2/c15-14(16,17)8(18)3-1-2-6-20-12(22)9-10(7-4-5-7)24-13(21-9)11(19)23/h7,18H,1-6H2,(H2,19,23)(H,20,22)/b18-8-.
What are the key properties of 2-carbamothioyl-5-cyclopropyl-N-(6,6,6-trifluoro-5-iminohexyl)-1,3-thiazole-4-carboxamide?
2-carbamothioyl-5-cyclopropyl-N-(6,6,6-trifluoro-5-iminohexyl)-1,3-thiazole-4-carboxamide has a molecular weight of 378.45 g/mol, XLogP of 3.14, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamothioyl-5-cyclopropyl-N-(6,6,6-trifluoro-5-iminohexyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 126546910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).