2-cyano-N-[4-[(cyclohexylcarbamothioylamino)carbamoyl]phenyl]acetamide

C17H21N5O2S — CID 4845630

IUPAC2-cyano-N-[4-[(cyclohexylcarbamothioylamino)carbamoyl]phenyl]acetamide
SMILESN#CCC(=O)Nc1ccc(C(=O)NNC(=S)NC2CCCCC2)cc1
InChIInChI=1S/C17H21N5O2S/c18-11-10-15(23)19-14-8-6-12(7-9-14)16(24)21-22-17(25)20-13-4-2-1-3-5-13/h6-9,13H,1-5,10H2,(H,19,23)(H,21,24)(H2,20,22,25)
InChIKeyYHIAXJZYQJWFMN-UHFFFAOYSA-N
MW359.46 g/mol
LogP1.98
Rot. Bonds4

About 2-cyano-N-[4-[(cyclohexylcarbamothioylamino)carbamoyl]phenyl]acetamide

2-cyano-N-[4-[(cyclohexylcarbamothioylamino)carbamoyl]phenyl]acetamide (PubChem CID 4845630) has the molecular formula C17H21N5O2S and a molecular weight of 359.46 g/mol. Its IUPAC name is 2-cyano-N-[4-[(cyclohexylcarbamothioylamino)carbamoyl]phenyl]acetamide.

Molecular Properties

Compound Name2-cyano-N-[4-[(cyclohexylcarbamothioylamino)carbamoyl]phenyl]acetamide
PubChem CID4845630
Molecular FormulaC17H21N5O2S
Molecular Weight359.46 g/mol
Exact Mass359.14
IUPAC Name2-cyano-N-[4-[(cyclohexylcarbamothioylamino)carbamoyl]phenyl]acetamide
SMILESN#CCC(=O)Nc1ccc(C(=O)NNC(=S)NC2CCCCC2)cc1
InChIInChI=1S/C17H21N5O2S/c18-11-10-15(23)19-14-8-6-12(7-9-14)16(24)21-22-17(25)20-13-4-2-1-3-5-13/h6-9,13H,1-5,10H2,(H,19,23)(H,21,24)(H2,20,22,25)
InChIKeyYHIAXJZYQJWFMN-UHFFFAOYSA-N
XLogP1.98
TPSA106.05 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.46
LogP ≤ 51.98
H-Bond Donors ≤ 54
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'}

Analyze 2-cyano-N-[4-[(cyclohexylcarbamothioylamino)carbamoyl]phenyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[4-[(cyclohexylcarbamothioylamino)carbamoyl]phenyl]acetamide?
The IUPAC name of 2-cyano-N-[4-[(cyclohexylcarbamothioylamino)carbamoyl]phenyl]acetamide (CID 4845630) is 2-cyano-N-[4-[(cyclohexylcarbamothioylamino)carbamoyl]phenyl]acetamide.
What is the SMILES notation for 2-cyano-N-[4-[(cyclohexylcarbamothioylamino)carbamoyl]phenyl]acetamide?
The canonical SMILES for 2-cyano-N-[4-[(cyclohexylcarbamothioylamino)carbamoyl]phenyl]acetamide is N#CCC(=O)Nc1ccc(C(=O)NNC(=S)NC2CCCCC2)cc1.
What is the InChIKey of 2-cyano-N-[4-[(cyclohexylcarbamothioylamino)carbamoyl]phenyl]acetamide?
The InChIKey is YHIAXJZYQJWFMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O2S/c18-11-10-15(23)19-14-8-6-12(7-9-14)16(24)21-22-17(25)20-13-4-2-1-3-5-13/h6-9,13H,1-5,10H2,(H,19,23)(H,21,24)(H2,20,22,25).
What are the key properties of 2-cyano-N-[4-[(cyclohexylcarbamothioylamino)carbamoyl]phenyl]acetamide?
2-cyano-N-[4-[(cyclohexylcarbamothioylamino)carbamoyl]phenyl]acetamide has a molecular weight of 359.46 g/mol, XLogP of 1.98, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[4-[(cyclohexylcarbamothioylamino)carbamoyl]phenyl]acetamide is sourced from PubChem (CID 4845630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).