1-cyclohexyl-1-[3-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]propyl]-3-ethylthiourea

C20H35N3OS — CID 2900821

IUPAC1-cyclohexyl-1-[3-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]propyl]-3-ethylthiourea
SMILESCCNC(=S)N(CCCNC1=CC(=O)CC(C)(C)C1)C1CCCCC1
InChIInChI=1S/C20H35N3OS/c1-4-21-19(25)23(17-9-6-5-7-10-17)12-8-11-22-16-13-18(24)15-20(2,3)14-16/h13,17,22H,4-12,14-15H2,1-3H3,(H,21,25)
InChIKeyFUUDUDLVBBXMIM-UHFFFAOYSA-N
MW365.59 g/mol
LogP3.77
Rot. Bonds7

About 1-cyclohexyl-1-[3-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]propyl]-3-ethylthiourea

1-cyclohexyl-1-[3-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]propyl]-3-ethylthiourea (PubChem CID 2900821) has the molecular formula C20H35N3OS and a molecular weight of 365.59 g/mol. Its IUPAC name is 1-cyclohexyl-1-[3-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]propyl]-3-ethylthiourea.

Molecular Properties

Compound Name1-cyclohexyl-1-[3-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]propyl]-3-ethylthiourea
PubChem CID2900821
Molecular FormulaC20H35N3OS
Molecular Weight365.59 g/mol
Exact Mass365.25
IUPAC Name1-cyclohexyl-1-[3-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]propyl]-3-ethylthiourea
SMILESCCNC(=S)N(CCCNC1=CC(=O)CC(C)(C)C1)C1CCCCC1
InChIInChI=1S/C20H35N3OS/c1-4-21-19(25)23(17-9-6-5-7-10-17)12-8-11-22-16-13-18(24)15-20(2,3)14-16/h13,17,22H,4-12,14-15H2,1-3H3,(H,21,25)
InChIKeyFUUDUDLVBBXMIM-UHFFFAOYSA-N
XLogP3.77
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.59
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-cyclohexyl-1-[3-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]propyl]-3-ethylthiourea 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-cyclohexyl-1-[3-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]propyl]-3-ethylthiourea?
The IUPAC name of 1-cyclohexyl-1-[3-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]propyl]-3-ethylthiourea (CID 2900821) is 1-cyclohexyl-1-[3-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]propyl]-3-ethylthiourea.
What is the SMILES notation for 1-cyclohexyl-1-[3-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]propyl]-3-ethylthiourea?
The canonical SMILES for 1-cyclohexyl-1-[3-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]propyl]-3-ethylthiourea is CCNC(=S)N(CCCNC1=CC(=O)CC(C)(C)C1)C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-1-[3-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]propyl]-3-ethylthiourea?
The InChIKey is FUUDUDLVBBXMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N3OS/c1-4-21-19(25)23(17-9-6-5-7-10-17)12-8-11-22-16-13-18(24)15-20(2,3)14-16/h13,17,22H,4-12,14-15H2,1-3H3,(H,21,25).
What are the key properties of 1-cyclohexyl-1-[3-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]propyl]-3-ethylthiourea?
1-cyclohexyl-1-[3-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]propyl]-3-ethylthiourea has a molecular weight of 365.59 g/mol, XLogP of 3.77, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-1-[3-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]propyl]-3-ethylthiourea is sourced from PubChem (CID 2900821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).