N-cyclohexyl-4-(diethylamino)benzenecarbothioamide

C17H26N2S — CID 1263105

IUPACN-cyclohexyl-4-(diethylamino)benzenecarbothioamide
SMILESCCN(CC)c1ccc(C(=S)NC2CCCCC2)cc1
InChIInChI=1S/C17H26N2S/c1-3-19(4-2)16-12-10-14(11-13-16)17(20)18-15-8-6-5-7-9-15/h10-13,15H,3-9H2,1-2H3,(H,18,20)
InChIKeyRSLGRYIEGYHLAF-UHFFFAOYSA-N
MW290.48 g/mol
LogP4.13
Rot. Bonds5

About N-cyclohexyl-4-(diethylamino)benzenecarbothioamide

N-cyclohexyl-4-(diethylamino)benzenecarbothioamide (PubChem CID 1263105) has the molecular formula C17H26N2S and a molecular weight of 290.48 g/mol. Its IUPAC name is N-cyclohexyl-4-(diethylamino)benzenecarbothioamide.

Molecular Properties

Compound NameN-cyclohexyl-4-(diethylamino)benzenecarbothioamide
PubChem CID1263105
Molecular FormulaC17H26N2S
Molecular Weight290.48 g/mol
Exact Mass290.18
IUPAC NameN-cyclohexyl-4-(diethylamino)benzenecarbothioamide
SMILESCCN(CC)c1ccc(C(=S)NC2CCCCC2)cc1
InChIInChI=1S/C17H26N2S/c1-3-19(4-2)16-12-10-14(11-13-16)17(20)18-15-8-6-5-7-9-15/h10-13,15H,3-9H2,1-2H3,(H,18,20)
InChIKeyRSLGRYIEGYHLAF-UHFFFAOYSA-N
XLogP4.13
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.48
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-cyclohexyl-4-(diethylamino)benzenecarbothioamide 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 N-cyclohexyl-4-(diethylamino)benzenecarbothioamide?
The IUPAC name of N-cyclohexyl-4-(diethylamino)benzenecarbothioamide (CID 1263105) is N-cyclohexyl-4-(diethylamino)benzenecarbothioamide.
What is the SMILES notation for N-cyclohexyl-4-(diethylamino)benzenecarbothioamide?
The canonical SMILES for N-cyclohexyl-4-(diethylamino)benzenecarbothioamide is CCN(CC)c1ccc(C(=S)NC2CCCCC2)cc1.
What is the InChIKey of N-cyclohexyl-4-(diethylamino)benzenecarbothioamide?
The InChIKey is RSLGRYIEGYHLAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2S/c1-3-19(4-2)16-12-10-14(11-13-16)17(20)18-15-8-6-5-7-9-15/h10-13,15H,3-9H2,1-2H3,(H,18,20).
What are the key properties of N-cyclohexyl-4-(diethylamino)benzenecarbothioamide?
N-cyclohexyl-4-(diethylamino)benzenecarbothioamide has a molecular weight of 290.48 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-4-(diethylamino)benzenecarbothioamide is sourced from PubChem (CID 1263105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).