1-[[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-[(1S,2R)-2-methylcyclohexyl]thiourea

C19H23FN4OS2 — CID 8560638

IUPAC1-[[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-[(1S,2R)-2-methylcyclohexyl]thiourea
SMILESC[C@@H]1CCCC[C@@H]1NC(=S)NNC(=O)Cc1csc(-c2ccc(F)cc2)n1
InChIInChI=1S/C19H23FN4OS2/c1-12-4-2-3-5-16(12)22-19(26)24-23-17(25)10-15-11-27-18(21-15)13-6-8-14(20)9-7-13/h6-9,11-12,16H,2-5,10H2,1H3,(H,23,25)(H2,22,24,26)/t12-,16+/m1/s1
InChIKeyCEJTZAXTWXCFKN-WBMJQRKESA-N
MW406.55 g/mol
LogP3.57
Rot. Bonds4

About 1-[[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-[(1S,2R)-2-methylcyclohexyl]thiourea

1-[[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-[(1S,2R)-2-methylcyclohexyl]thiourea (PubChem CID 8560638) has the molecular formula C19H23FN4OS2 and a molecular weight of 406.55 g/mol. Its IUPAC name is 1-[[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-[(1S,2R)-2-methylcyclohexyl]thiourea.

Molecular Properties

Compound Name1-[[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-[(1S,2R)-2-methylcyclohexyl]thiourea
PubChem CID8560638
Molecular FormulaC19H23FN4OS2
Molecular Weight406.55 g/mol
Exact Mass406.13
IUPAC Name1-[[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-[(1S,2R)-2-methylcyclohexyl]thiourea
SMILESC[C@@H]1CCCC[C@@H]1NC(=S)NNC(=O)Cc1csc(-c2ccc(F)cc2)n1
InChIInChI=1S/C19H23FN4OS2/c1-12-4-2-3-5-16(12)22-19(26)24-23-17(25)10-15-11-27-18(21-15)13-6-8-14(20)9-7-13/h6-9,11-12,16H,2-5,10H2,1H3,(H,23,25)(H2,22,24,26)/t12-,16+/m1/s1
InChIKeyCEJTZAXTWXCFKN-WBMJQRKESA-N
XLogP3.57
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.55
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(1R,2S)-2-methylcyclohexyl]-3-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]thiourea
CID 8746786
N-(2-methylcyclohexyl)-2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetamide
CID 46516478
1-(4-fluorophenyl)-3-[[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]thiourea
CID 8560600
2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 40789617
2-[2-(furan-2-yl)-1,3-thiazol-4-yl]-N-(2-methylcyclohexyl)acetamide
CID 46578282
2-[(1R)-cyclopent-2-en-1-yl]-N'-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetyl]acetohydrazide
CID 9076369
2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-[(Z)-[(2S)-2-methylcyclohexylidene]amino]acetamide
CID 8882439
(3R)-4,4,4-trifluoro-N'-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetyl]-3-hydroxy-3-methylbutanehydrazide
CID 9076206
N-[(1R,2S)-2-methylcyclohexyl]-2-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfonyl]acetamide
CID 51936038
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate
CID 9129804
N-cyclohexyl-2-[2-(4-hydroxyphenyl)-1,3-thiazol-4-yl]acetamide
CID 135734499
1-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-one
CID 115089550

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-[(1S,2R)-2-methylcyclohexyl]thiourea?
The IUPAC name of 1-[[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-[(1S,2R)-2-methylcyclohexyl]thiourea (CID 8560638) is 1-[[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-[(1S,2R)-2-methylcyclohexyl]thiourea.
What is the SMILES notation for 1-[[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-[(1S,2R)-2-methylcyclohexyl]thiourea?
The canonical SMILES for 1-[[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-[(1S,2R)-2-methylcyclohexyl]thiourea is C[C@@H]1CCCC[C@@H]1NC(=S)NNC(=O)Cc1csc(-c2ccc(F)cc2)n1.
What is the InChIKey of 1-[[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-[(1S,2R)-2-methylcyclohexyl]thiourea?
The InChIKey is CEJTZAXTWXCFKN-WBMJQRKESA-N. The full InChI is InChI=1S/C19H23FN4OS2/c1-12-4-2-3-5-16(12)22-19(26)24-23-17(25)10-15-11-27-18(21-15)13-6-8-14(20)9-7-13/h6-9,11-12,16H,2-5,10H2,1H3,(H,23,25)(H2,22,24,26)/t12-,16+/m1/s1.
What are the key properties of 1-[[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-[(1S,2R)-2-methylcyclohexyl]thiourea?
1-[[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-[(1S,2R)-2-methylcyclohexyl]thiourea has a molecular weight of 406.55 g/mol, XLogP of 3.57, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-[(1S,2R)-2-methylcyclohexyl]thiourea is sourced from PubChem (CID 8560638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).