3-cyclohexyl-4-[(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione

C14H18N4S2 — CID 668549

IUPAC3-cyclohexyl-4-[(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(C=Nn2c(C3CCCCC3)n[nH]c2=S)s1
InChIInChI=1S/C14H18N4S2/c1-10-7-8-12(20-10)9-15-18-13(16-17-14(18)19)11-5-3-2-4-6-11/h7-9,11H,2-6H2,1H3,(H,17,19)
InChIKeyIIKSNYJHBPELFK-UHFFFAOYSA-N
MW306.46 g/mol
LogP4.24
Rot. Bonds3

About 3-cyclohexyl-4-[(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione

3-cyclohexyl-4-[(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 668549) has the molecular formula C14H18N4S2 and a molecular weight of 306.46 g/mol. Its IUPAC name is 3-cyclohexyl-4-[(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-cyclohexyl-4-[(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID668549
Molecular FormulaC14H18N4S2
Molecular Weight306.46 g/mol
Exact Mass306.10
IUPAC Name3-cyclohexyl-4-[(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(C=Nn2c(C3CCCCC3)n[nH]c2=S)s1
InChIInChI=1S/C14H18N4S2/c1-10-7-8-12(20-10)9-15-18-13(16-17-14(18)19)11-5-3-2-4-6-11/h7-9,11H,2-6H2,1H3,(H,17,19)
InChIKeyIIKSNYJHBPELFK-UHFFFAOYSA-N
XLogP4.24
TPSA45.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.46
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-cyclohexyl-4-[(E)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
CID 6858332
3-cyclohexyl-4-[(E)-(4-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6858327
3-cyclohexyl-4-[(Z)-(4-methylsulfanylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5390439
3-cyclohexyl-4-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5422253
2-[(3-cyclohexyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzoic acid
CID 951329
3-cyclohexyl-4-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 136689725
3-cyclohexyl-4-[(3-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 1416894
3-cyclohexyl-4-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 136736787
methyl 4-[(3-cyclohexyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzoate
CID 950148
4-[(Z)-(4-butoxyphenyl)methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione
CID 7454014
4-[(5-bromo-2-methoxyphenyl)methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione
CID 1391287
3-(3-methylphenyl)-4-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5421066

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-4-[(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-cyclohexyl-4-[(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 668549) is 3-cyclohexyl-4-[(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-cyclohexyl-4-[(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-cyclohexyl-4-[(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione is Cc1ccc(C=Nn2c(C3CCCCC3)n[nH]c2=S)s1.
What is the InChIKey of 3-cyclohexyl-4-[(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is IIKSNYJHBPELFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4S2/c1-10-7-8-12(20-10)9-15-18-13(16-17-14(18)19)11-5-3-2-4-6-11/h7-9,11H,2-6H2,1H3,(H,17,19).
What are the key properties of 3-cyclohexyl-4-[(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-cyclohexyl-4-[(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 306.46 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-4-[(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 668549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).