N,N-bis(4-hydroxycyclohexyl)-4-(1-methyltetrazol-5-yl)butanethioamide

C18H31N5O2S — CID 88649549

IUPACN,N-bis(4-hydroxycyclohexyl)-4-(1-methyltetrazol-5-yl)butanethioamide
SMILESCn1nnnc1CCCC(=S)N(C1CCC(O)CC1)C1CCC(O)CC1
InChIInChI=1S/C18H31N5O2S/c1-22-17(19-20-21-22)3-2-4-18(26)23(13-5-9-15(24)10-6-13)14-7-11-16(25)12-8-14/h13-16,24-25H,2-12H2,1H3
InChIKeyOOJYSIIILROIKI-UHFFFAOYSA-N
MW381.55 g/mol
LogP1.77
Rot. Bonds6

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

N,N-bis(4-hydroxycyclohexyl)-4-(1-methyltetrazol-5-yl)butanethioamide (PubChem CID 88649549) has the molecular formula C18H31N5O2S and a molecular weight of 381.55 g/mol. Its IUPAC name is N,N-bis(4-hydroxycyclohexyl)-4-(1-methyltetrazol-5-yl)butanethioamide.

Molecular Properties

Compound NameN,N-bis(4-hydroxycyclohexyl)-4-(1-methyltetrazol-5-yl)butanethioamide
PubChem CID88649549
Molecular FormulaC18H31N5O2S
Molecular Weight381.55 g/mol
Exact Mass381.22
IUPAC NameN,N-bis(4-hydroxycyclohexyl)-4-(1-methyltetrazol-5-yl)butanethioamide
SMILESCn1nnnc1CCCC(=S)N(C1CCC(O)CC1)C1CCC(O)CC1
InChIInChI=1S/C18H31N5O2S/c1-22-17(19-20-21-22)3-2-4-18(26)23(13-5-9-15(24)10-6-13)14-7-11-16(25)12-8-14/h13-16,24-25H,2-12H2,1H3
InChIKeyOOJYSIIILROIKI-UHFFFAOYSA-N
XLogP1.77
TPSA87.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.55
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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,N-bis(4-hydroxycyclohexyl)-4-(1-methyltetrazol-5-yl)butanethioamide?
The IUPAC name of N,N-bis(4-hydroxycyclohexyl)-4-(1-methyltetrazol-5-yl)butanethioamide (CID 88649549) is N,N-bis(4-hydroxycyclohexyl)-4-(1-methyltetrazol-5-yl)butanethioamide.
What is the SMILES notation for N,N-bis(4-hydroxycyclohexyl)-4-(1-methyltetrazol-5-yl)butanethioamide?
The canonical SMILES for N,N-bis(4-hydroxycyclohexyl)-4-(1-methyltetrazol-5-yl)butanethioamide is Cn1nnnc1CCCC(=S)N(C1CCC(O)CC1)C1CCC(O)CC1.
What is the InChIKey of N,N-bis(4-hydroxycyclohexyl)-4-(1-methyltetrazol-5-yl)butanethioamide?
The InChIKey is OOJYSIIILROIKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O2S/c1-22-17(19-20-21-22)3-2-4-18(26)23(13-5-9-15(24)10-6-13)14-7-11-16(25)12-8-14/h13-16,24-25H,2-12H2,1H3.
What are the key properties of N,N-bis(4-hydroxycyclohexyl)-4-(1-methyltetrazol-5-yl)butanethioamide?
N,N-bis(4-hydroxycyclohexyl)-4-(1-methyltetrazol-5-yl)butanethioamide has a molecular weight of 381.55 g/mol, XLogP of 1.77, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(4-hydroxycyclohexyl)-4-(1-methyltetrazol-5-yl)butanethioamide is sourced from PubChem (CID 88649549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).