5-[[4-(dimethylamino)anilino]methyl]thiophene-3-carbonitrile

C14H15N3S — CID 79613664

IUPAC5-[[4-(dimethylamino)anilino]methyl]thiophene-3-carbonitrile
SMILESCN(C)c1ccc(NCc2cc(C#N)cs2)cc1
InChIInChI=1S/C14H15N3S/c1-17(2)13-5-3-12(4-6-13)16-9-14-7-11(8-15)10-18-14/h3-7,10,16H,9H2,1-2H3
InChIKeyIXVGBBNFJVILNT-UHFFFAOYSA-N
MW257.36 g/mol
LogP3.30
Rot. Bonds4

About 5-[[4-(dimethylamino)anilino]methyl]thiophene-3-carbonitrile

5-[[4-(dimethylamino)anilino]methyl]thiophene-3-carbonitrile (PubChem CID 79613664) has the molecular formula C14H15N3S and a molecular weight of 257.36 g/mol. Its IUPAC name is 5-[[4-(dimethylamino)anilino]methyl]thiophene-3-carbonitrile.

Molecular Properties

Compound Name5-[[4-(dimethylamino)anilino]methyl]thiophene-3-carbonitrile
PubChem CID79613664
Molecular FormulaC14H15N3S
Molecular Weight257.36 g/mol
Exact Mass257.10
IUPAC Name5-[[4-(dimethylamino)anilino]methyl]thiophene-3-carbonitrile
SMILESCN(C)c1ccc(NCc2cc(C#N)cs2)cc1
InChIInChI=1S/C14H15N3S/c1-17(2)13-5-3-12(4-6-13)16-9-14-7-11(8-15)10-18-14/h3-7,10,16H,9H2,1-2H3
InChIKeyIXVGBBNFJVILNT-UHFFFAOYSA-N
XLogP3.30
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

5-[(4-nitroanilino)methyl]thiophene-3-carbonitrile
CID 79614520
5-[[4-(difluoromethylsulfanyl)anilino]methyl]thiophene-3-carbonitrile
CID 79614426
5-[[(6-bromo-3-pyridinyl)amino]methyl]thiophene-3-carbonitrile
CID 115925174
3-[(4-cyanothiophen-2-yl)methylamino]-N,N-dimethylbenzenesulfonamide
CID 79611395
ethyl 4-[(4-cyanothiophen-2-yl)methylamino]benzoate
CID 79613906
5-[(3,5-dichloroanilino)methyl]thiophene-3-carbonitrile
CID 79605817
5-[(3-chloro-4-fluoroanilino)methyl]thiophene-3-carbonitrile
CID 79614251
4-N,4-N-dimethyl-1-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]benzene-1,4-diamine
CID 43778754
5-[[4-(pyrrolidin-1-ylmethyl)anilino]methyl]thiophene-3-carbonitrile
CID 79610908
5-[(4-cyanothiophen-2-yl)methylamino]-2-methylbenzenesulfonamide
CID 79606563
propan-2-yl 4-[(4-cyanothiophen-2-yl)methylamino]benzoate
CID 79610904
5-[(pyridin-3-ylamino)methyl]thiophene-3-carbonitrile
CID 79606035

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(dimethylamino)anilino]methyl]thiophene-3-carbonitrile?
The IUPAC name of 5-[[4-(dimethylamino)anilino]methyl]thiophene-3-carbonitrile (CID 79613664) is 5-[[4-(dimethylamino)anilino]methyl]thiophene-3-carbonitrile.
What is the SMILES notation for 5-[[4-(dimethylamino)anilino]methyl]thiophene-3-carbonitrile?
The canonical SMILES for 5-[[4-(dimethylamino)anilino]methyl]thiophene-3-carbonitrile is CN(C)c1ccc(NCc2cc(C#N)cs2)cc1.
What is the InChIKey of 5-[[4-(dimethylamino)anilino]methyl]thiophene-3-carbonitrile?
The InChIKey is IXVGBBNFJVILNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3S/c1-17(2)13-5-3-12(4-6-13)16-9-14-7-11(8-15)10-18-14/h3-7,10,16H,9H2,1-2H3.
What are the key properties of 5-[[4-(dimethylamino)anilino]methyl]thiophene-3-carbonitrile?
5-[[4-(dimethylamino)anilino]methyl]thiophene-3-carbonitrile has a molecular weight of 257.36 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(dimethylamino)anilino]methyl]thiophene-3-carbonitrile is sourced from PubChem (CID 79613664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).