4-methoxy-N-(4-methylpyridin-1-ium-1-yl)benzenecarbothioamide

C14H15N2OS+ — CID 10515365

IUPAC4-methoxy-N-(4-methylpyridin-1-ium-1-yl)benzenecarbothioamide
SMILESCOc1ccc(C(=S)N[n+]2ccc(C)cc2)cc1
InChIInChI=1S/C14H14N2OS/c1-11-7-9-16(10-8-11)15-14(18)12-3-5-13(17-2)6-4-12/h3-10H,1-2H3/p+1
InChIKeyNVODGQPLOQNECE-UHFFFAOYSA-O
MW259.35 g/mol
LogP2.21
Rot. Bonds3

About 4-methoxy-N-(4-methylpyridin-1-ium-1-yl)benzenecarbothioamide

4-methoxy-N-(4-methylpyridin-1-ium-1-yl)benzenecarbothioamide (PubChem CID 10515365) has the molecular formula C14H15N2OS+ and a molecular weight of 259.35 g/mol. Its IUPAC name is 4-methoxy-N-(4-methylpyridin-1-ium-1-yl)benzenecarbothioamide.

Molecular Properties

Compound Name4-methoxy-N-(4-methylpyridin-1-ium-1-yl)benzenecarbothioamide
PubChem CID10515365
Molecular FormulaC14H15N2OS+
Molecular Weight259.35 g/mol
Exact Mass259.09
IUPAC Name4-methoxy-N-(4-methylpyridin-1-ium-1-yl)benzenecarbothioamide
SMILESCOc1ccc(C(=S)N[n+]2ccc(C)cc2)cc1
InChIInChI=1S/C14H14N2OS/c1-11-7-9-16(10-8-11)15-14(18)12-3-5-13(17-2)6-4-12/h3-10H,1-2H3/p+1
InChIKeyNVODGQPLOQNECE-UHFFFAOYSA-O
XLogP2.21
TPSA25.14 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-hydroxy-4-methoxybenzenecarbothioamide
CID 12637483
1-[(Z)-1,2-bis(4-methoxyphenyl)-2-(4-methylphenyl)ethenyl]-4-methylbenzene
CID 58362282
antimony(3+);tris(4-methoxybenzenecarbodithioate)
CID 102513737
1-(113C)methoxy-4-methylbenzene
CID 166176950
[4-[4-(4-methoxybenzoyl)benzoyl]phenyl]-(4-methylphenyl)methanone
CID 90306891
[4-[4-[4-[4-[4-[4-[4-(4-methoxyphenoxy)benzoyl]phenoxy]phenoxy]benzoyl]phenoxy]phenoxy]phenyl]-(4-methylphenyl)methanone
CID 20643575
methane;(4-methoxyphenyl)-(4-methylphenyl)methanone
CID 161368875
4-methoxybenzoic acid;1-methoxy-4-methylbenzene
CID 18916324
1-[[1-(4-methoxyphenyl)-2-(methylcarbamothioylhydrazinylidene)-2-(4-methylphenyl)ethylidene]amino]-3-methylthiourea
CID 160820655
4-methoxy-N-(phenylcarbamothioyl)benzenecarbothioamide
CID 12778974
1-methoxy-4-[(Z)-1-methoxyprop-1-enyl]benzene
CID 10329885
ethane;1-methoxy-4-(4-methylphenoxy)benzene;sulfur monoxide
CID 91209459

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-(4-methylpyridin-1-ium-1-yl)benzenecarbothioamide?
The IUPAC name of 4-methoxy-N-(4-methylpyridin-1-ium-1-yl)benzenecarbothioamide (CID 10515365) is 4-methoxy-N-(4-methylpyridin-1-ium-1-yl)benzenecarbothioamide.
What is the SMILES notation for 4-methoxy-N-(4-methylpyridin-1-ium-1-yl)benzenecarbothioamide?
The canonical SMILES for 4-methoxy-N-(4-methylpyridin-1-ium-1-yl)benzenecarbothioamide is COc1ccc(C(=S)N[n+]2ccc(C)cc2)cc1.
What is the InChIKey of 4-methoxy-N-(4-methylpyridin-1-ium-1-yl)benzenecarbothioamide?
The InChIKey is NVODGQPLOQNECE-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H14N2OS/c1-11-7-9-16(10-8-11)15-14(18)12-3-5-13(17-2)6-4-12/h3-10H,1-2H3/p+1.
What are the key properties of 4-methoxy-N-(4-methylpyridin-1-ium-1-yl)benzenecarbothioamide?
4-methoxy-N-(4-methylpyridin-1-ium-1-yl)benzenecarbothioamide has a molecular weight of 259.35 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-(4-methylpyridin-1-ium-1-yl)benzenecarbothioamide is sourced from PubChem (CID 10515365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).