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

C14H25N5OS — CID 21295521

IUPACN-ethyl-N-(4-hydroxycyclohexyl)-4-(1-methyltetrazol-5-yl)butanethioamide
SMILESCCN(C(=S)CCCc1nnnn1C)C1CCC(O)CC1
InChIInChI=1S/C14H25N5OS/c1-3-19(11-7-9-12(20)10-8-11)14(21)6-4-5-13-15-16-17-18(13)2/h11-12,20H,3-10H2,1-2H3
InChIKeyOHLFUDJWUGQLOI-UHFFFAOYSA-N
MW311.46 g/mol
LogP1.49
Rot. Bonds6

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

N-ethyl-N-(4-hydroxycyclohexyl)-4-(1-methyltetrazol-5-yl)butanethioamide (PubChem CID 21295521) has the molecular formula C14H25N5OS and a molecular weight of 311.46 g/mol. Its IUPAC name is N-ethyl-N-(4-hydroxycyclohexyl)-4-(1-methyltetrazol-5-yl)butanethioamide.

Molecular Properties

Compound NameN-ethyl-N-(4-hydroxycyclohexyl)-4-(1-methyltetrazol-5-yl)butanethioamide
PubChem CID21295521
Molecular FormulaC14H25N5OS
Molecular Weight311.46 g/mol
Exact Mass311.18
IUPAC NameN-ethyl-N-(4-hydroxycyclohexyl)-4-(1-methyltetrazol-5-yl)butanethioamide
SMILESCCN(C(=S)CCCc1nnnn1C)C1CCC(O)CC1
InChIInChI=1S/C14H25N5OS/c1-3-19(11-7-9-12(20)10-8-11)14(21)6-4-5-13-15-16-17-18(13)2/h11-12,20H,3-10H2,1-2H3
InChIKeyOHLFUDJWUGQLOI-UHFFFAOYSA-N
XLogP1.49
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.46
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-ethyl-N-(4-hydroxycyclohexyl)-4-(1-methyltetrazol-5-yl)butanethioamide?
The IUPAC name of N-ethyl-N-(4-hydroxycyclohexyl)-4-(1-methyltetrazol-5-yl)butanethioamide (CID 21295521) is N-ethyl-N-(4-hydroxycyclohexyl)-4-(1-methyltetrazol-5-yl)butanethioamide.
What is the SMILES notation for N-ethyl-N-(4-hydroxycyclohexyl)-4-(1-methyltetrazol-5-yl)butanethioamide?
The canonical SMILES for N-ethyl-N-(4-hydroxycyclohexyl)-4-(1-methyltetrazol-5-yl)butanethioamide is CCN(C(=S)CCCc1nnnn1C)C1CCC(O)CC1.
What is the InChIKey of N-ethyl-N-(4-hydroxycyclohexyl)-4-(1-methyltetrazol-5-yl)butanethioamide?
The InChIKey is OHLFUDJWUGQLOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N5OS/c1-3-19(11-7-9-12(20)10-8-11)14(21)6-4-5-13-15-16-17-18(13)2/h11-12,20H,3-10H2,1-2H3.
What are the key properties of N-ethyl-N-(4-hydroxycyclohexyl)-4-(1-methyltetrazol-5-yl)butanethioamide?
N-ethyl-N-(4-hydroxycyclohexyl)-4-(1-methyltetrazol-5-yl)butanethioamide has a molecular weight of 311.46 g/mol, XLogP of 1.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-(4-hydroxycyclohexyl)-4-(1-methyltetrazol-5-yl)butanethioamide is sourced from PubChem (CID 21295521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).