1-(2-methylcyclohexyl)-3-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]thiourea

C18H25N5O2S — CID 55501458

IUPAC1-(2-methylcyclohexyl)-3-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]thiourea
SMILESCC1CCCCC1NC(=S)NNC(=O)Cn1c(=O)n(C)c2ccccc21
InChIInChI=1S/C18H25N5O2S/c1-12-7-3-4-8-13(12)19-17(26)21-20-16(24)11-23-15-10-6-5-9-14(15)22(2)18(23)25/h5-6,9-10,12-13H,3-4,7-8,11H2,1-2H3,(H,20,24)(H2,19,21,26)
InChIKeyKWMNTUHHLLQOTH-UHFFFAOYSA-N
MW375.50 g/mol
LogP1.41
Rot. Bonds3

About 1-(2-methylcyclohexyl)-3-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]thiourea

1-(2-methylcyclohexyl)-3-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]thiourea (PubChem CID 55501458) has the molecular formula C18H25N5O2S and a molecular weight of 375.50 g/mol. Its IUPAC name is 1-(2-methylcyclohexyl)-3-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]thiourea.

Molecular Properties

Compound Name1-(2-methylcyclohexyl)-3-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]thiourea
PubChem CID55501458
Molecular FormulaC18H25N5O2S
Molecular Weight375.50 g/mol
Exact Mass375.17
IUPAC Name1-(2-methylcyclohexyl)-3-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]thiourea
SMILESCC1CCCCC1NC(=S)NNC(=O)Cn1c(=O)n(C)c2ccccc21
InChIInChI=1S/C18H25N5O2S/c1-12-7-3-4-8-13(12)19-17(26)21-20-16(24)11-23-15-10-6-5-9-14(15)22(2)18(23)25/h5-6,9-10,12-13H,3-4,7-8,11H2,1-2H3,(H,20,24)(H2,19,21,26)
InChIKeyKWMNTUHHLLQOTH-UHFFFAOYSA-N
XLogP1.41
TPSA80.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.50
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

N-(2-methylcyclohexyl)-3-(3-methyl-2-oxobenzimidazol-1-yl)propanamide
CID 18145024
1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 8627557
1-[(1S,2R)-2-methylcyclohexyl]-3-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]thiourea
CID 8696392
N-methyl-N-[2-[2-[(2-methylcyclohexyl)carbamothioyl]hydrazinyl]-2-oxoethyl]benzamide
CID 55577231
N'-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]oxolane-2-carbohydrazide
CID 86985909
N-(2,3-dimethylcyclohexyl)-2-(1-methyl-2,4-dioxoquinazolin-3-yl)acetamide
CID 4101198
N-(2-methylcyclohexyl)-2-(2-methylindol-1-yl)acetamide
CID 5086759
N-[(1S,2R)-2-methylcyclohexyl]-2-(2-methylindol-1-yl)acetamide
CID 40655877
1-[[2-(2-fluorophenoxy)acetyl]amino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 11932537
1-[[2-(2-fluorophenoxy)acetyl]amino]-3-[(1R,2R)-2-methylcyclohexyl]thiourea
CID 8728397
1-[(2-hydroxybenzoyl)amino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 8669519
1-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea
CID 8730613

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylcyclohexyl)-3-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]thiourea?
The IUPAC name of 1-(2-methylcyclohexyl)-3-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]thiourea (CID 55501458) is 1-(2-methylcyclohexyl)-3-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]thiourea.
What is the SMILES notation for 1-(2-methylcyclohexyl)-3-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]thiourea?
The canonical SMILES for 1-(2-methylcyclohexyl)-3-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]thiourea is CC1CCCCC1NC(=S)NNC(=O)Cn1c(=O)n(C)c2ccccc21.
What is the InChIKey of 1-(2-methylcyclohexyl)-3-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]thiourea?
The InChIKey is KWMNTUHHLLQOTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O2S/c1-12-7-3-4-8-13(12)19-17(26)21-20-16(24)11-23-15-10-6-5-9-14(15)22(2)18(23)25/h5-6,9-10,12-13H,3-4,7-8,11H2,1-2H3,(H,20,24)(H2,19,21,26).
What are the key properties of 1-(2-methylcyclohexyl)-3-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]thiourea?
1-(2-methylcyclohexyl)-3-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]thiourea has a molecular weight of 375.50 g/mol, XLogP of 1.41, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylcyclohexyl)-3-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]thiourea is sourced from PubChem (CID 55501458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).