N-cyclohexyl-4-(1-methyltetrazol-5-yl)butanethioamide

C12H21N5S — CID 21153942

IUPACN-cyclohexyl-4-(1-methyltetrazol-5-yl)butanethioamide
SMILESCn1nnnc1CCCC(=S)NC1CCCCC1
InChIInChI=1S/C12H21N5S/c1-17-11(14-15-16-17)8-5-9-12(18)13-10-6-3-2-4-7-10/h10H,2-9H2,1H3,(H,13,18)
InChIKeyPBYPGEJYDVSMQA-UHFFFAOYSA-N
MW267.40 g/mol
LogP1.78
Rot. Bonds5

About N-cyclohexyl-4-(1-methyltetrazol-5-yl)butanethioamide

N-cyclohexyl-4-(1-methyltetrazol-5-yl)butanethioamide (PubChem CID 21153942) has the molecular formula C12H21N5S and a molecular weight of 267.40 g/mol. Its IUPAC name is N-cyclohexyl-4-(1-methyltetrazol-5-yl)butanethioamide.

Molecular Properties

Compound NameN-cyclohexyl-4-(1-methyltetrazol-5-yl)butanethioamide
PubChem CID21153942
Molecular FormulaC12H21N5S
Molecular Weight267.40 g/mol
Exact Mass267.15
IUPAC NameN-cyclohexyl-4-(1-methyltetrazol-5-yl)butanethioamide
SMILESCn1nnnc1CCCC(=S)NC1CCCCC1
InChIInChI=1S/C12H21N5S/c1-17-11(14-15-16-17)8-5-9-12(18)13-10-6-3-2-4-7-10/h10H,2-9H2,1H3,(H,13,18)
InChIKeyPBYPGEJYDVSMQA-UHFFFAOYSA-N
XLogP1.78
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.40
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-4-(1-methyltetrazol-5-yl)butanethioamide?
The IUPAC name of N-cyclohexyl-4-(1-methyltetrazol-5-yl)butanethioamide (CID 21153942) is N-cyclohexyl-4-(1-methyltetrazol-5-yl)butanethioamide.
What is the SMILES notation for N-cyclohexyl-4-(1-methyltetrazol-5-yl)butanethioamide?
The canonical SMILES for N-cyclohexyl-4-(1-methyltetrazol-5-yl)butanethioamide is Cn1nnnc1CCCC(=S)NC1CCCCC1.
What is the InChIKey of N-cyclohexyl-4-(1-methyltetrazol-5-yl)butanethioamide?
The InChIKey is PBYPGEJYDVSMQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5S/c1-17-11(14-15-16-17)8-5-9-12(18)13-10-6-3-2-4-7-10/h10H,2-9H2,1H3,(H,13,18).
What are the key properties of N-cyclohexyl-4-(1-methyltetrazol-5-yl)butanethioamide?
N-cyclohexyl-4-(1-methyltetrazol-5-yl)butanethioamide has a molecular weight of 267.40 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-4-(1-methyltetrazol-5-yl)butanethioamide is sourced from PubChem (CID 21153942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).