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

C18H31N5S — CID 21295255

IUPACN-cyclohexyl-N-[3-(1-methyltetrazol-5-yl)cyclohexyl]butanethioamide
SMILESCCCC(=S)N(C1CCCCC1)C1CCCC(c2nnnn2C)C1
InChIInChI=1S/C18H31N5S/c1-3-8-17(24)23(15-10-5-4-6-11-15)16-12-7-9-14(13-16)18-19-20-21-22(18)2/h14-16H,3-13H2,1-2H3
InChIKeyHTQVPVWVWSLRDW-UHFFFAOYSA-N
MW349.55 g/mol
LogP4.00
Rot. Bonds5

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

N-cyclohexyl-N-[3-(1-methyltetrazol-5-yl)cyclohexyl]butanethioamide (PubChem CID 21295255) has the molecular formula C18H31N5S and a molecular weight of 349.55 g/mol. Its IUPAC name is N-cyclohexyl-N-[3-(1-methyltetrazol-5-yl)cyclohexyl]butanethioamide.

Molecular Properties

Compound NameN-cyclohexyl-N-[3-(1-methyltetrazol-5-yl)cyclohexyl]butanethioamide
PubChem CID21295255
Molecular FormulaC18H31N5S
Molecular Weight349.55 g/mol
Exact Mass349.23
IUPAC NameN-cyclohexyl-N-[3-(1-methyltetrazol-5-yl)cyclohexyl]butanethioamide
SMILESCCCC(=S)N(C1CCCCC1)C1CCCC(c2nnnn2C)C1
InChIInChI=1S/C18H31N5S/c1-3-8-17(24)23(15-10-5-4-6-11-15)16-12-7-9-14(13-16)18-19-20-21-22(18)2/h14-16H,3-13H2,1-2H3
InChIKeyHTQVPVWVWSLRDW-UHFFFAOYSA-N
XLogP4.00
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.55
LogP ≤ 54.00
H-Bond Donors ≤ 50
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-N-[3-(1-methyltetrazol-5-yl)cyclohexyl]butanethioamide?
The IUPAC name of N-cyclohexyl-N-[3-(1-methyltetrazol-5-yl)cyclohexyl]butanethioamide (CID 21295255) is N-cyclohexyl-N-[3-(1-methyltetrazol-5-yl)cyclohexyl]butanethioamide.
What is the SMILES notation for N-cyclohexyl-N-[3-(1-methyltetrazol-5-yl)cyclohexyl]butanethioamide?
The canonical SMILES for N-cyclohexyl-N-[3-(1-methyltetrazol-5-yl)cyclohexyl]butanethioamide is CCCC(=S)N(C1CCCCC1)C1CCCC(c2nnnn2C)C1.
What is the InChIKey of N-cyclohexyl-N-[3-(1-methyltetrazol-5-yl)cyclohexyl]butanethioamide?
The InChIKey is HTQVPVWVWSLRDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5S/c1-3-8-17(24)23(15-10-5-4-6-11-15)16-12-7-9-14(13-16)18-19-20-21-22(18)2/h14-16H,3-13H2,1-2H3.
What are the key properties of N-cyclohexyl-N-[3-(1-methyltetrazol-5-yl)cyclohexyl]butanethioamide?
N-cyclohexyl-N-[3-(1-methyltetrazol-5-yl)cyclohexyl]butanethioamide has a molecular weight of 349.55 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-N-[3-(1-methyltetrazol-5-yl)cyclohexyl]butanethioamide is sourced from PubChem (CID 21295255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).