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

C14H25N5S — CID 21153940

IUPACN-cyclohexyl-N-ethyl-4-(1-methyltetrazol-5-yl)butanethioamide
SMILESCCN(C(=S)CCCc1nnnn1C)C1CCCCC1
InChIInChI=1S/C14H25N5S/c1-3-19(12-8-5-4-6-9-12)14(20)11-7-10-13-15-16-17-18(13)2/h12H,3-11H2,1-2H3
InChIKeyZMPXLPABIZVMFO-UHFFFAOYSA-N
MW295.46 g/mol
LogP2.51
Rot. Bonds6

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

N-cyclohexyl-N-ethyl-4-(1-methyltetrazol-5-yl)butanethioamide (PubChem CID 21153940) has the molecular formula C14H25N5S and a molecular weight of 295.46 g/mol. Its IUPAC name is N-cyclohexyl-N-ethyl-4-(1-methyltetrazol-5-yl)butanethioamide.

Molecular Properties

Compound NameN-cyclohexyl-N-ethyl-4-(1-methyltetrazol-5-yl)butanethioamide
PubChem CID21153940
Molecular FormulaC14H25N5S
Molecular Weight295.46 g/mol
Exact Mass295.18
IUPAC NameN-cyclohexyl-N-ethyl-4-(1-methyltetrazol-5-yl)butanethioamide
SMILESCCN(C(=S)CCCc1nnnn1C)C1CCCCC1
InChIInChI=1S/C14H25N5S/c1-3-19(12-8-5-4-6-9-12)14(20)11-7-10-13-15-16-17-18(13)2/h12H,3-11H2,1-2H3
InChIKeyZMPXLPABIZVMFO-UHFFFAOYSA-N
XLogP2.51
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.46
LogP ≤ 52.51
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-ethyl-4-(1-methyltetrazol-5-yl)butanethioamide?
The IUPAC name of N-cyclohexyl-N-ethyl-4-(1-methyltetrazol-5-yl)butanethioamide (CID 21153940) is N-cyclohexyl-N-ethyl-4-(1-methyltetrazol-5-yl)butanethioamide.
What is the SMILES notation for N-cyclohexyl-N-ethyl-4-(1-methyltetrazol-5-yl)butanethioamide?
The canonical SMILES for N-cyclohexyl-N-ethyl-4-(1-methyltetrazol-5-yl)butanethioamide is CCN(C(=S)CCCc1nnnn1C)C1CCCCC1.
What is the InChIKey of N-cyclohexyl-N-ethyl-4-(1-methyltetrazol-5-yl)butanethioamide?
The InChIKey is ZMPXLPABIZVMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N5S/c1-3-19(12-8-5-4-6-9-12)14(20)11-7-10-13-15-16-17-18(13)2/h12H,3-11H2,1-2H3.
What are the key properties of N-cyclohexyl-N-ethyl-4-(1-methyltetrazol-5-yl)butanethioamide?
N-cyclohexyl-N-ethyl-4-(1-methyltetrazol-5-yl)butanethioamide has a molecular weight of 295.46 g/mol, XLogP of 2.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-N-ethyl-4-(1-methyltetrazol-5-yl)butanethioamide is sourced from PubChem (CID 21153940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).