1-cyclohexyl-3-[(3-oxoinden-1-yl)amino]thiourea

C16H19N3OS — CID 2415125

IUPAC1-cyclohexyl-3-[(3-oxoinden-1-yl)amino]thiourea
SMILESO=C1C=C(NNC(=S)NC2CCCCC2)c2ccccc21
InChIInChI=1S/C16H19N3OS/c20-15-10-14(12-8-4-5-9-13(12)15)18-19-16(21)17-11-6-2-1-3-7-11/h4-5,8-11,18H,1-3,6-7H2,(H2,17,19,21)
InChIKeyTXKJEKCPPDREDA-UHFFFAOYSA-N
MW301.41 g/mol
LogP2.53
Rot. Bonds3

About 1-cyclohexyl-3-[(3-oxoinden-1-yl)amino]thiourea

1-cyclohexyl-3-[(3-oxoinden-1-yl)amino]thiourea (PubChem CID 2415125) has the molecular formula C16H19N3OS and a molecular weight of 301.41 g/mol. Its IUPAC name is 1-cyclohexyl-3-[(3-oxoinden-1-yl)amino]thiourea.

Molecular Properties

Compound Name1-cyclohexyl-3-[(3-oxoinden-1-yl)amino]thiourea
PubChem CID2415125
Molecular FormulaC16H19N3OS
Molecular Weight301.41 g/mol
Exact Mass301.12
IUPAC Name1-cyclohexyl-3-[(3-oxoinden-1-yl)amino]thiourea
SMILESO=C1C=C(NNC(=S)NC2CCCCC2)c2ccccc21
InChIInChI=1S/C16H19N3OS/c20-15-10-14(12-8-4-5-9-13(12)15)18-19-16(21)17-11-6-2-1-3-7-11/h4-5,8-11,18H,1-3,6-7H2,(H2,17,19,21)
InChIKeyTXKJEKCPPDREDA-UHFFFAOYSA-N
XLogP2.53
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-cyclohexyl-3-[(3-oxoinden-1-yl)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

Related Compounds

1-cyclohexyl-3-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-2-yl)amino]thiourea
CID 135467385
1-(3-chloroanilino)-3-cyclohexylthiourea
CID 2422676
1-cycloheptyl-3-phenylthiourea
CID 4085620
1-cyclohexyl-3-[(2-phenoxyacetyl)amino]thiourea
CID 19167980
1-cyclohexyl-3-(3,4-dichloroanilino)thiourea
CID 8668611
1-cyclohexyl-3-(2,4-dinitroanilino)thiourea
CID 8657125
9H-fluoren-9-ylmethyl N-(cyclohexylcarbamothioyl)carbamate
CID 134917791
1-cyclopentyl-3-[[2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetyl]amino]thiourea
CID 9147854
1-cyclohexyl-3-[2-(3-oxo-1H-isoindol-2-yl)ethyl]thiourea
CID 726999
1-cyclohexyl-3-[(4-nitrophenyl)carbamothioylamino]thiourea
CID 3560397
1-cyclohexyl-3-[[(6S)-6-methylcyclohexen-1-yl]amino]thiourea
CID 2382236
N-(cyclohexylcarbamothioyl)-2-fluorobenzamide
CID 4950383

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[(3-oxoinden-1-yl)amino]thiourea?
The IUPAC name of 1-cyclohexyl-3-[(3-oxoinden-1-yl)amino]thiourea (CID 2415125) is 1-cyclohexyl-3-[(3-oxoinden-1-yl)amino]thiourea.
What is the SMILES notation for 1-cyclohexyl-3-[(3-oxoinden-1-yl)amino]thiourea?
The canonical SMILES for 1-cyclohexyl-3-[(3-oxoinden-1-yl)amino]thiourea is O=C1C=C(NNC(=S)NC2CCCCC2)c2ccccc21.
What is the InChIKey of 1-cyclohexyl-3-[(3-oxoinden-1-yl)amino]thiourea?
The InChIKey is TXKJEKCPPDREDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS/c20-15-10-14(12-8-4-5-9-13(12)15)18-19-16(21)17-11-6-2-1-3-7-11/h4-5,8-11,18H,1-3,6-7H2,(H2,17,19,21).
What are the key properties of 1-cyclohexyl-3-[(3-oxoinden-1-yl)amino]thiourea?
1-cyclohexyl-3-[(3-oxoinden-1-yl)amino]thiourea has a molecular weight of 301.41 g/mol, XLogP of 2.53, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[(3-oxoinden-1-yl)amino]thiourea is sourced from PubChem (CID 2415125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).