2,4-diamino-N-[(4,5-dimethylthiophen-2-yl)methyl]benzamide

C14H17N3OS — CID 65241205

IUPAC2,4-diamino-N-[(4,5-dimethylthiophen-2-yl)methyl]benzamide
SMILESCc1cc(CNC(=O)c2ccc(N)cc2N)sc1C
InChIInChI=1S/C14H17N3OS/c1-8-5-11(19-9(8)2)7-17-14(18)12-4-3-10(15)6-13(12)16/h3-6H,7,15-16H2,1-2H3,(H,17,18)
InChIKeyMWZGPTUNMZBKIL-UHFFFAOYSA-N
MW275.38 g/mol
LogP2.46
Rot. Bonds3

About 2,4-diamino-N-[(4,5-dimethylthiophen-2-yl)methyl]benzamide

2,4-diamino-N-[(4,5-dimethylthiophen-2-yl)methyl]benzamide (PubChem CID 65241205) has the molecular formula C14H17N3OS and a molecular weight of 275.38 g/mol. Its IUPAC name is 2,4-diamino-N-[(4,5-dimethylthiophen-2-yl)methyl]benzamide.

Molecular Properties

Compound Name2,4-diamino-N-[(4,5-dimethylthiophen-2-yl)methyl]benzamide
PubChem CID65241205
Molecular FormulaC14H17N3OS
Molecular Weight275.38 g/mol
Exact Mass275.11
IUPAC Name2,4-diamino-N-[(4,5-dimethylthiophen-2-yl)methyl]benzamide
SMILESCc1cc(CNC(=O)c2ccc(N)cc2N)sc1C
InChIInChI=1S/C14H17N3OS/c1-8-5-11(19-9(8)2)7-17-14(18)12-4-3-10(15)6-13(12)16/h3-6H,7,15-16H2,1-2H3,(H,17,18)
InChIKeyMWZGPTUNMZBKIL-UHFFFAOYSA-N
XLogP2.46
TPSA81.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.38
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-amino-N-[(4,5-dimethylthiophen-2-yl)methyl]-2,4-dimethylbenzamide
CID 102705675
N-[(4,5-dimethylthiophen-2-yl)methyl]-2-hydroxy-3-methylbenzamide
CID 65244086
2-amino-N-[(4,5-dimethylthiophen-2-yl)methyl]-6-methylbenzamide
CID 65241605
4-amino-N-[(4,5-dimethylthiophen-2-yl)methyl]-3-hydroxybenzamide
CID 107075489
3-amino-N-[(4,5-dimethylthiophen-2-yl)methyl]-4-fluorobenzamide
CID 65241104
N-[(4,5-dimethylthiophen-2-yl)methyl]-4-hydrazinylbenzamide
CID 65245855
2,5-dichloro-N-[(4,5-dimethylthiophen-2-yl)methyl]pyridine-4-carboxamide
CID 114918600
2,4-diamino-N-[(2-ethylphenyl)methyl]benzamide
CID 64682133
3-amino-N-[(4,5-dimethylthiophen-2-yl)methyl]-4-methoxybenzamide
CID 65241851
N-[(4,5-dimethylthiophen-2-yl)methyl]-2-(ethylamino)-5-methylbenzamide
CID 65245704
4-amino-3,5-dichloro-N-[(4,5-dimethylthiophen-2-yl)methyl]benzamide
CID 82832446
N-[(4,5-dimethylthiophen-2-yl)methyl]-2-(2-hydroxyphenyl)acetamide
CID 79038909

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-N-[(4,5-dimethylthiophen-2-yl)methyl]benzamide?
The IUPAC name of 2,4-diamino-N-[(4,5-dimethylthiophen-2-yl)methyl]benzamide (CID 65241205) is 2,4-diamino-N-[(4,5-dimethylthiophen-2-yl)methyl]benzamide.
What is the SMILES notation for 2,4-diamino-N-[(4,5-dimethylthiophen-2-yl)methyl]benzamide?
The canonical SMILES for 2,4-diamino-N-[(4,5-dimethylthiophen-2-yl)methyl]benzamide is Cc1cc(CNC(=O)c2ccc(N)cc2N)sc1C.
What is the InChIKey of 2,4-diamino-N-[(4,5-dimethylthiophen-2-yl)methyl]benzamide?
The InChIKey is MWZGPTUNMZBKIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3OS/c1-8-5-11(19-9(8)2)7-17-14(18)12-4-3-10(15)6-13(12)16/h3-6H,7,15-16H2,1-2H3,(H,17,18).
What are the key properties of 2,4-diamino-N-[(4,5-dimethylthiophen-2-yl)methyl]benzamide?
2,4-diamino-N-[(4,5-dimethylthiophen-2-yl)methyl]benzamide has a molecular weight of 275.38 g/mol, XLogP of 2.46, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-N-[(4,5-dimethylthiophen-2-yl)methyl]benzamide is sourced from PubChem (CID 65241205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).