2-[[(4-methoxyphenyl)methylamino]-methylsulfanylmethylidene]propanedinitrile

C13H13N3OS — CID 19610575

IUPAC2-[[(4-methoxyphenyl)methylamino]-methylsulfanylmethylidene]propanedinitrile
SMILESCOc1ccc(CNC(SC)=C(C#N)C#N)cc1
InChIInChI=1S/C13H13N3OS/c1-17-12-5-3-10(4-6-12)9-16-13(18-2)11(7-14)8-15/h3-6,16H,9H2,1-2H3
InChIKeyPRHQXDPTTPOLDU-UHFFFAOYSA-N
MW259.33 g/mol
LogP2.41
Rot. Bonds5

About 2-[[(4-methoxyphenyl)methylamino]-methylsulfanylmethylidene]propanedinitrile

2-[[(4-methoxyphenyl)methylamino]-methylsulfanylmethylidene]propanedinitrile (PubChem CID 19610575) has the molecular formula C13H13N3OS and a molecular weight of 259.33 g/mol. Its IUPAC name is 2-[[(4-methoxyphenyl)methylamino]-methylsulfanylmethylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[(4-methoxyphenyl)methylamino]-methylsulfanylmethylidene]propanedinitrile
PubChem CID19610575
Molecular FormulaC13H13N3OS
Molecular Weight259.33 g/mol
Exact Mass259.08
IUPAC Name2-[[(4-methoxyphenyl)methylamino]-methylsulfanylmethylidene]propanedinitrile
SMILESCOc1ccc(CNC(SC)=C(C#N)C#N)cc1
InChIInChI=1S/C13H13N3OS/c1-17-12-5-3-10(4-6-12)9-16-13(18-2)11(7-14)8-15/h3-6,16H,9H2,1-2H3
InChIKeyPRHQXDPTTPOLDU-UHFFFAOYSA-N
XLogP2.41
TPSA68.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-2-cyano-3-[(4-methoxyphenyl)methylamino]-3-methylsulfanylprop-2-enoate
CID 131736126
2-cyano-N-[[4-(4-methoxyphenoxy)phenyl]methyl]acetamide
CID 20984709
1-(2-cyanoethyl)-3-[(4-methoxyphenyl)methyl]thiourea
CID 8678641
N-[(4-methoxyphenyl)methyl]acetamide;hydrochloride
CID 139808929
4-(cyanomethyl)-N-[(4-methoxyphenyl)methyl]benzamide
CID 82178795
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(4-methylsulfanylphenyl)methyl]guanidine
CID 111181857
(Z)-3-[bis(2-methoxyethyl)amino]-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 108840833
1-[4-(4-cyanophenoxy)phenyl]-3-[(4-methoxyphenyl)methyl]urea
CID 60591596
N-[4-[[(2-cyanoacetyl)amino]methyl]phenyl]-4-methoxybenzamide
CID 108923056
N-benzyl-3-(4-methoxyphenyl)prop-2-ynamide
CID 12660141
3-[(4-methoxyphenyl)methyl]-1,1-dimethylthiourea
CID 15366755
2-methoxy-N-[(4-methoxyphenyl)methyl]acetamide
CID 885776

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-methoxyphenyl)methylamino]-methylsulfanylmethylidene]propanedinitrile?
The IUPAC name of 2-[[(4-methoxyphenyl)methylamino]-methylsulfanylmethylidene]propanedinitrile (CID 19610575) is 2-[[(4-methoxyphenyl)methylamino]-methylsulfanylmethylidene]propanedinitrile.
What is the SMILES notation for 2-[[(4-methoxyphenyl)methylamino]-methylsulfanylmethylidene]propanedinitrile?
The canonical SMILES for 2-[[(4-methoxyphenyl)methylamino]-methylsulfanylmethylidene]propanedinitrile is COc1ccc(CNC(SC)=C(C#N)C#N)cc1.
What is the InChIKey of 2-[[(4-methoxyphenyl)methylamino]-methylsulfanylmethylidene]propanedinitrile?
The InChIKey is PRHQXDPTTPOLDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3OS/c1-17-12-5-3-10(4-6-12)9-16-13(18-2)11(7-14)8-15/h3-6,16H,9H2,1-2H3.
What are the key properties of 2-[[(4-methoxyphenyl)methylamino]-methylsulfanylmethylidene]propanedinitrile?
2-[[(4-methoxyphenyl)methylamino]-methylsulfanylmethylidene]propanedinitrile has a molecular weight of 259.33 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-methoxyphenyl)methylamino]-methylsulfanylmethylidene]propanedinitrile is sourced from PubChem (CID 19610575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).