N-butyl-N-[3-(1-methyltetrazol-5-yl)cyclohexyl]butanethioamide

C16H29N5S — CID 21295390

IUPACN-butyl-N-[3-(1-methyltetrazol-5-yl)cyclohexyl]butanethioamide
SMILESCCCCN(C(=S)CCC)C1CCCC(c2nnnn2C)C1
InChIInChI=1S/C16H29N5S/c1-4-6-11-21(15(22)8-5-2)14-10-7-9-13(12-14)16-17-18-19-20(16)3/h13-14H,4-12H2,1-3H3
InChIKeyCPOUJKXJRWIQDL-UHFFFAOYSA-N
MW323.51 g/mol
LogP3.47
Rot. Bonds7

About N-butyl-N-[3-(1-methyltetrazol-5-yl)cyclohexyl]butanethioamide

N-butyl-N-[3-(1-methyltetrazol-5-yl)cyclohexyl]butanethioamide (PubChem CID 21295390) has the molecular formula C16H29N5S and a molecular weight of 323.51 g/mol. Its IUPAC name is N-butyl-N-[3-(1-methyltetrazol-5-yl)cyclohexyl]butanethioamide.

Molecular Properties

Compound NameN-butyl-N-[3-(1-methyltetrazol-5-yl)cyclohexyl]butanethioamide
PubChem CID21295390
Molecular FormulaC16H29N5S
Molecular Weight323.51 g/mol
Exact Mass323.21
IUPAC NameN-butyl-N-[3-(1-methyltetrazol-5-yl)cyclohexyl]butanethioamide
SMILESCCCCN(C(=S)CCC)C1CCCC(c2nnnn2C)C1
InChIInChI=1S/C16H29N5S/c1-4-6-11-21(15(22)8-5-2)14-10-7-9-13(12-14)16-17-18-19-20(16)3/h13-14H,4-12H2,1-3H3
InChIKeyCPOUJKXJRWIQDL-UHFFFAOYSA-N
XLogP3.47
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.51
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-butyl-N-[3-(1-methyltetrazol-5-yl)cyclohexyl]butanethioamide 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-butyl-N-[3-(1-methyltetrazol-5-yl)cyclohexyl]butanethioamide?
The IUPAC name of N-butyl-N-[3-(1-methyltetrazol-5-yl)cyclohexyl]butanethioamide (CID 21295390) is N-butyl-N-[3-(1-methyltetrazol-5-yl)cyclohexyl]butanethioamide.
What is the SMILES notation for N-butyl-N-[3-(1-methyltetrazol-5-yl)cyclohexyl]butanethioamide?
The canonical SMILES for N-butyl-N-[3-(1-methyltetrazol-5-yl)cyclohexyl]butanethioamide is CCCCN(C(=S)CCC)C1CCCC(c2nnnn2C)C1.
What is the InChIKey of N-butyl-N-[3-(1-methyltetrazol-5-yl)cyclohexyl]butanethioamide?
The InChIKey is CPOUJKXJRWIQDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5S/c1-4-6-11-21(15(22)8-5-2)14-10-7-9-13(12-14)16-17-18-19-20(16)3/h13-14H,4-12H2,1-3H3.
What are the key properties of N-butyl-N-[3-(1-methyltetrazol-5-yl)cyclohexyl]butanethioamide?
N-butyl-N-[3-(1-methyltetrazol-5-yl)cyclohexyl]butanethioamide has a molecular weight of 323.51 g/mol, XLogP of 3.47, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[3-(1-methyltetrazol-5-yl)cyclohexyl]butanethioamide is sourced from PubChem (CID 21295390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).