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

C14H22N4OS2 — CID 8746786

IUPAC1-[(1R,2S)-2-methylcyclohexyl]-3-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]thiourea
SMILESCc1nc(CC(=O)NNC(=S)N[C@@H]2CCCC[C@@H]2C)cs1
InChIInChI=1S/C14H22N4OS2/c1-9-5-3-4-6-12(9)16-14(20)18-17-13(19)7-11-8-21-10(2)15-11/h8-9,12H,3-7H2,1-2H3,(H,17,19)(H2,16,18,20)/t9-,12+/m0/s1
InChIKeyKFWRNLRQHZADCA-JOYOIKCWSA-N
MW326.49 g/mol
LogP2.07
Rot. Bonds3

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

1-[(1R,2S)-2-methylcyclohexyl]-3-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]thiourea (PubChem CID 8746786) has the molecular formula C14H22N4OS2 and a molecular weight of 326.49 g/mol. Its IUPAC name is 1-[(1R,2S)-2-methylcyclohexyl]-3-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]thiourea.

Molecular Properties

Compound Name1-[(1R,2S)-2-methylcyclohexyl]-3-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]thiourea
PubChem CID8746786
Molecular FormulaC14H22N4OS2
Molecular Weight326.49 g/mol
Exact Mass326.12
IUPAC Name1-[(1R,2S)-2-methylcyclohexyl]-3-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]thiourea
SMILESCc1nc(CC(=O)NNC(=S)N[C@@H]2CCCC[C@@H]2C)cs1
InChIInChI=1S/C14H22N4OS2/c1-9-5-3-4-6-12(9)16-14(20)18-17-13(19)7-11-8-21-10(2)15-11/h8-9,12H,3-7H2,1-2H3,(H,17,19)(H2,16,18,20)/t9-,12+/m0/s1
InChIKeyKFWRNLRQHZADCA-JOYOIKCWSA-N
XLogP2.07
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.49
LogP ≤ 52.07
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-[[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-[(1S,2R)-2-methylcyclohexyl]thiourea
CID 8560638
N-(2-hydroxycycloheptyl)-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 113394918
1-ethyl-3-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]thiourea
CID 8746565
2-[2-(furan-2-yl)-1,3-thiazol-4-yl]-N-(2-methylcyclohexyl)acetamide
CID 46578282
N-[(1R,2S)-2-methylcyclohexyl]-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide
CID 9273087
3-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]cyclohexane-1-carboxylic acid
CID 63041849
N-[(1S,2R)-2-aminocyclobutyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 56896056
1-cyclooctyl-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 80602505
N-(4-hydroxycyclohexyl)-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 43389129
N-[(1R,2R,3R)-2-hydroxy-3-morpholin-4-ylcycloheptyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 110128285
N-(2-methylcyclohexyl)-2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetamide
CID 46516478
1-(2-methylcyclohexyl)-3-[(2-pyridin-1-ium-1-ylacetyl)amino]thiourea
CID 166187929

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S)-2-methylcyclohexyl]-3-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]thiourea?
The IUPAC name of 1-[(1R,2S)-2-methylcyclohexyl]-3-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]thiourea (CID 8746786) is 1-[(1R,2S)-2-methylcyclohexyl]-3-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]thiourea.
What is the SMILES notation for 1-[(1R,2S)-2-methylcyclohexyl]-3-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]thiourea?
The canonical SMILES for 1-[(1R,2S)-2-methylcyclohexyl]-3-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]thiourea is Cc1nc(CC(=O)NNC(=S)N[C@@H]2CCCC[C@@H]2C)cs1.
What is the InChIKey of 1-[(1R,2S)-2-methylcyclohexyl]-3-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]thiourea?
The InChIKey is KFWRNLRQHZADCA-JOYOIKCWSA-N. The full InChI is InChI=1S/C14H22N4OS2/c1-9-5-3-4-6-12(9)16-14(20)18-17-13(19)7-11-8-21-10(2)15-11/h8-9,12H,3-7H2,1-2H3,(H,17,19)(H2,16,18,20)/t9-,12+/m0/s1.
What are the key properties of 1-[(1R,2S)-2-methylcyclohexyl]-3-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]thiourea?
1-[(1R,2S)-2-methylcyclohexyl]-3-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]thiourea has a molecular weight of 326.49 g/mol, XLogP of 2.07, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S)-2-methylcyclohexyl]-3-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]thiourea is sourced from PubChem (CID 8746786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).