2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4,5-dimethoxybenzenecarbothioamide

C13H13N7O2S — CID 169346631

IUPAC2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4,5-dimethoxybenzenecarbothioamide
SMILESCOc1cc(NC=C(C#N)c2nn[nH]n2)c(C(N)=S)cc1OC
InChIInChI=1S/C13H13N7O2S/c1-21-10-3-8(12(15)23)9(4-11(10)22-2)16-6-7(5-14)13-17-19-20-18-13/h3-4,6,16H,1-2H3,(H2,15,23)(H,17,18,19,20)
InChIKeyGXHVWRXHRZSTQD-UHFFFAOYSA-N
MW331.36 g/mol
LogP0.83
Rot. Bonds6

About 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4,5-dimethoxybenzenecarbothioamide

2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4,5-dimethoxybenzenecarbothioamide (PubChem CID 169346631) has the molecular formula C13H13N7O2S and a molecular weight of 331.36 g/mol. Its IUPAC name is 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4,5-dimethoxybenzenecarbothioamide.

Molecular Properties

Compound Name2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4,5-dimethoxybenzenecarbothioamide
PubChem CID169346631
Molecular FormulaC13H13N7O2S
Molecular Weight331.36 g/mol
Exact Mass331.09
IUPAC Name2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4,5-dimethoxybenzenecarbothioamide
SMILESCOc1cc(NC=C(C#N)c2nn[nH]n2)c(C(N)=S)cc1OC
InChIInChI=1S/C13H13N7O2S/c1-21-10-3-8(12(15)23)9(4-11(10)22-2)16-6-7(5-14)13-17-19-20-18-13/h3-4,6,16H,1-2H3,(H2,15,23)(H,17,18,19,20)
InChIKeyGXHVWRXHRZSTQD-UHFFFAOYSA-N
XLogP0.83
TPSA134.76 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.36
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-bromo-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-methoxybenzoate
CID 169343982
3-(5-chloro-2-methoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342755
3-(3,4-dimethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342114
3-(2-methoxy-5-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346754
2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3-fluoro-4,5-dimethoxybenzamide
CID 169345786
3-[2-(2-methoxyphenyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343565
3-[4-(1-hydroxyethyl)-2-methoxyanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343851
3-(2-fluoro-4-methoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342487
3-[3-methoxy-2-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343903
3-(3,4-difluoro-2-methoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343895
3-(2-ethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342450
methyl 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-methyl-4-(trifluoromethyl)benzoate
CID 169342990

Frequently Asked Questions

What is the IUPAC name of 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4,5-dimethoxybenzenecarbothioamide?
The IUPAC name of 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4,5-dimethoxybenzenecarbothioamide (CID 169346631) is 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4,5-dimethoxybenzenecarbothioamide.
What is the SMILES notation for 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4,5-dimethoxybenzenecarbothioamide?
The canonical SMILES for 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4,5-dimethoxybenzenecarbothioamide is COc1cc(NC=C(C#N)c2nn[nH]n2)c(C(N)=S)cc1OC.
What is the InChIKey of 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4,5-dimethoxybenzenecarbothioamide?
The InChIKey is GXHVWRXHRZSTQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N7O2S/c1-21-10-3-8(12(15)23)9(4-11(10)22-2)16-6-7(5-14)13-17-19-20-18-13/h3-4,6,16H,1-2H3,(H2,15,23)(H,17,18,19,20).
What are the key properties of 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4,5-dimethoxybenzenecarbothioamide?
2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4,5-dimethoxybenzenecarbothioamide has a molecular weight of 331.36 g/mol, XLogP of 0.83, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4,5-dimethoxybenzenecarbothioamide is sourced from PubChem (CID 169346631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).