N-cyclohexyl-4-(1-cyclohexyltetrazol-5-yl)-N-ethylbutanethioamide

C19H33N5S — CID 21295420

IUPACN-cyclohexyl-4-(1-cyclohexyltetrazol-5-yl)-N-ethylbutanethioamide
SMILESCCN(C(=S)CCCc1nnnn1C1CCCCC1)C1CCCCC1
InChIInChI=1S/C19H33N5S/c1-2-23(16-10-5-3-6-11-16)19(25)15-9-14-18-20-21-22-24(18)17-12-7-4-8-13-17/h16-17H,2-15H2,1H3
InChIKeyKMOFENZXCVQHHH-UHFFFAOYSA-N
MW363.58 g/mol
LogP4.48
Rot. Bonds7

About N-cyclohexyl-4-(1-cyclohexyltetrazol-5-yl)-N-ethylbutanethioamide

N-cyclohexyl-4-(1-cyclohexyltetrazol-5-yl)-N-ethylbutanethioamide (PubChem CID 21295420) has the molecular formula C19H33N5S and a molecular weight of 363.58 g/mol. Its IUPAC name is N-cyclohexyl-4-(1-cyclohexyltetrazol-5-yl)-N-ethylbutanethioamide.

Molecular Properties

Compound NameN-cyclohexyl-4-(1-cyclohexyltetrazol-5-yl)-N-ethylbutanethioamide
PubChem CID21295420
Molecular FormulaC19H33N5S
Molecular Weight363.58 g/mol
Exact Mass363.25
IUPAC NameN-cyclohexyl-4-(1-cyclohexyltetrazol-5-yl)-N-ethylbutanethioamide
SMILESCCN(C(=S)CCCc1nnnn1C1CCCCC1)C1CCCCC1
InChIInChI=1S/C19H33N5S/c1-2-23(16-10-5-3-6-11-16)19(25)15-9-14-18-20-21-22-24(18)17-12-7-4-8-13-17/h16-17H,2-15H2,1H3
InChIKeyKMOFENZXCVQHHH-UHFFFAOYSA-N
XLogP4.48
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.58
LogP ≤ 54.48
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-4-(1-cyclohexyltetrazol-5-yl)-N-ethylbutanethioamide?
The IUPAC name of N-cyclohexyl-4-(1-cyclohexyltetrazol-5-yl)-N-ethylbutanethioamide (CID 21295420) is N-cyclohexyl-4-(1-cyclohexyltetrazol-5-yl)-N-ethylbutanethioamide.
What is the SMILES notation for N-cyclohexyl-4-(1-cyclohexyltetrazol-5-yl)-N-ethylbutanethioamide?
The canonical SMILES for N-cyclohexyl-4-(1-cyclohexyltetrazol-5-yl)-N-ethylbutanethioamide is CCN(C(=S)CCCc1nnnn1C1CCCCC1)C1CCCCC1.
What is the InChIKey of N-cyclohexyl-4-(1-cyclohexyltetrazol-5-yl)-N-ethylbutanethioamide?
The InChIKey is KMOFENZXCVQHHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5S/c1-2-23(16-10-5-3-6-11-16)19(25)15-9-14-18-20-21-22-24(18)17-12-7-4-8-13-17/h16-17H,2-15H2,1H3.
What are the key properties of N-cyclohexyl-4-(1-cyclohexyltetrazol-5-yl)-N-ethylbutanethioamide?
N-cyclohexyl-4-(1-cyclohexyltetrazol-5-yl)-N-ethylbutanethioamide has a molecular weight of 363.58 g/mol, XLogP of 4.48, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-4-(1-cyclohexyltetrazol-5-yl)-N-ethylbutanethioamide is sourced from PubChem (CID 21295420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).