1-(4-cyanobenzoyl)-3-cyclohexyl-1-(cyclopropylamino)thiourea

C18H22N4OS — CID 57110353

IUPAC1-(4-cyanobenzoyl)-3-cyclohexyl-1-(cyclopropylamino)thiourea
SMILESN#Cc1ccc(C(=O)N(NC2CC2)C(=S)NC2CCCCC2)cc1
InChIInChI=1S/C18H22N4OS/c19-12-13-6-8-14(9-7-13)17(23)22(21-16-10-11-16)18(24)20-15-4-2-1-3-5-15/h6-9,15-16,21H,1-5,10-11H2,(H,20,24)
InChIKeyOCDAPRSVWWWBKZ-UHFFFAOYSA-N
MW342.47 g/mol
LogP2.87
Rot. Bonds4

About 1-(4-cyanobenzoyl)-3-cyclohexyl-1-(cyclopropylamino)thiourea

1-(4-cyanobenzoyl)-3-cyclohexyl-1-(cyclopropylamino)thiourea (PubChem CID 57110353) has the molecular formula C18H22N4OS and a molecular weight of 342.47 g/mol. Its IUPAC name is 1-(4-cyanobenzoyl)-3-cyclohexyl-1-(cyclopropylamino)thiourea.

Molecular Properties

Compound Name1-(4-cyanobenzoyl)-3-cyclohexyl-1-(cyclopropylamino)thiourea
PubChem CID57110353
Molecular FormulaC18H22N4OS
Molecular Weight342.47 g/mol
Exact Mass342.15
IUPAC Name1-(4-cyanobenzoyl)-3-cyclohexyl-1-(cyclopropylamino)thiourea
SMILESN#Cc1ccc(C(=O)N(NC2CC2)C(=S)NC2CCCCC2)cc1
InChIInChI=1S/C18H22N4OS/c19-12-13-6-8-14(9-7-13)17(23)22(21-16-10-11-16)18(24)20-15-4-2-1-3-5-15/h6-9,15-16,21H,1-5,10-11H2,(H,20,24)
InChIKeyOCDAPRSVWWWBKZ-UHFFFAOYSA-N
XLogP2.87
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.47
LogP ≤ 52.87
H-Bond Donors ≤ 52
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

2-(4-cyanophenyl)-N-cyclohexyl-2-oxoacetamide
CID 24853690
1-(4-cyanophenyl)-3-cyclohexyl-1-methylurea
CID 62981204
[2-(cycloheptylamino)-2-oxoethyl] 4-cyanobenzoate
CID 2351080
N-[(2R,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-4-cyanobenzamide
CID 31679594
[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 4-cyanobenzoate
CID 26761509
2-(4-cyanoanilino)-N-cyclohexylpyrimidine-5-carboxamide
CID 109250453
3-(4-cyanoanilino)-N-cyclopropylcyclohexane-1-carboxamide
CID 154748751
N-(2-bromocycloheptyl)-4-cyanobenzamide
CID 113395146
4-cyano-N-cyclohexyl-N-(1,3-thiazol-2-yl)benzamide
CID 2425944
[1-(4-cyanophenyl)-2-(cyclohexylamino)-2-oxoethyl] acetate
CID 648812
1-(5-cyano-2-pyridinyl)-3-cyclohexylurea
CID 55063233
4-cyano-N-(3-methylcyclohexyl)benzamide
CID 43244094

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyanobenzoyl)-3-cyclohexyl-1-(cyclopropylamino)thiourea?
The IUPAC name of 1-(4-cyanobenzoyl)-3-cyclohexyl-1-(cyclopropylamino)thiourea (CID 57110353) is 1-(4-cyanobenzoyl)-3-cyclohexyl-1-(cyclopropylamino)thiourea.
What is the SMILES notation for 1-(4-cyanobenzoyl)-3-cyclohexyl-1-(cyclopropylamino)thiourea?
The canonical SMILES for 1-(4-cyanobenzoyl)-3-cyclohexyl-1-(cyclopropylamino)thiourea is N#Cc1ccc(C(=O)N(NC2CC2)C(=S)NC2CCCCC2)cc1.
What is the InChIKey of 1-(4-cyanobenzoyl)-3-cyclohexyl-1-(cyclopropylamino)thiourea?
The InChIKey is OCDAPRSVWWWBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4OS/c19-12-13-6-8-14(9-7-13)17(23)22(21-16-10-11-16)18(24)20-15-4-2-1-3-5-15/h6-9,15-16,21H,1-5,10-11H2,(H,20,24).
What are the key properties of 1-(4-cyanobenzoyl)-3-cyclohexyl-1-(cyclopropylamino)thiourea?
1-(4-cyanobenzoyl)-3-cyclohexyl-1-(cyclopropylamino)thiourea has a molecular weight of 342.47 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyanobenzoyl)-3-cyclohexyl-1-(cyclopropylamino)thiourea is sourced from PubChem (CID 57110353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).