1-ethyl-3-[(4-pentylcyclohexanecarbonyl)amino]thiourea

C15H29N3OS — CID 3767066

IUPAC1-ethyl-3-[(4-pentylcyclohexanecarbonyl)amino]thiourea
SMILESCCCCCC1CCC(C(=O)NNC(=S)NCC)CC1
InChIInChI=1S/C15H29N3OS/c1-3-5-6-7-12-8-10-13(11-9-12)14(19)17-18-15(20)16-4-2/h12-13H,3-11H2,1-2H3,(H,17,19)(H2,16,18,20)
InChIKeyZUXMXDANWVWPIO-UHFFFAOYSA-N
MW299.48 g/mol
LogP2.89
Rot. Bonds6

About 1-ethyl-3-[(4-pentylcyclohexanecarbonyl)amino]thiourea

1-ethyl-3-[(4-pentylcyclohexanecarbonyl)amino]thiourea (PubChem CID 3767066) has the molecular formula C15H29N3OS and a molecular weight of 299.48 g/mol. Its IUPAC name is 1-ethyl-3-[(4-pentylcyclohexanecarbonyl)amino]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[(4-pentylcyclohexanecarbonyl)amino]thiourea
PubChem CID3767066
Molecular FormulaC15H29N3OS
Molecular Weight299.48 g/mol
Exact Mass299.20
IUPAC Name1-ethyl-3-[(4-pentylcyclohexanecarbonyl)amino]thiourea
SMILESCCCCCC1CCC(C(=O)NNC(=S)NCC)CC1
InChIInChI=1S/C15H29N3OS/c1-3-5-6-7-12-8-10-13(11-9-12)14(19)17-18-15(20)16-4-2/h12-13H,3-11H2,1-2H3,(H,17,19)(H2,16,18,20)
InChIKeyZUXMXDANWVWPIO-UHFFFAOYSA-N
XLogP2.89
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.48
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-ethyl-3-[(4-pentylcyclohexanecarbonyl)amino]thiourea 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 1-ethyl-3-[(4-pentylcyclohexanecarbonyl)amino]thiourea?
The IUPAC name of 1-ethyl-3-[(4-pentylcyclohexanecarbonyl)amino]thiourea (CID 3767066) is 1-ethyl-3-[(4-pentylcyclohexanecarbonyl)amino]thiourea.
What is the SMILES notation for 1-ethyl-3-[(4-pentylcyclohexanecarbonyl)amino]thiourea?
The canonical SMILES for 1-ethyl-3-[(4-pentylcyclohexanecarbonyl)amino]thiourea is CCCCCC1CCC(C(=O)NNC(=S)NCC)CC1.
What is the InChIKey of 1-ethyl-3-[(4-pentylcyclohexanecarbonyl)amino]thiourea?
The InChIKey is ZUXMXDANWVWPIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3OS/c1-3-5-6-7-12-8-10-13(11-9-12)14(19)17-18-15(20)16-4-2/h12-13H,3-11H2,1-2H3,(H,17,19)(H2,16,18,20).
What are the key properties of 1-ethyl-3-[(4-pentylcyclohexanecarbonyl)amino]thiourea?
1-ethyl-3-[(4-pentylcyclohexanecarbonyl)amino]thiourea has a molecular weight of 299.48 g/mol, XLogP of 2.89, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(4-pentylcyclohexanecarbonyl)amino]thiourea is sourced from PubChem (CID 3767066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).