3-amino-N-(thian-2-ylmethyl)benzamide

C13H18N2OS — CID 80594846

IUPAC3-amino-N-(thian-2-ylmethyl)benzamide
SMILESNc1cccc(C(=O)NCC2CCCCS2)c1
InChIInChI=1S/C13H18N2OS/c14-11-5-3-4-10(8-11)13(16)15-9-12-6-1-2-7-17-12/h3-5,8,12H,1-2,6-7,9,14H2,(H,15,16)
InChIKeyGZRZKFWKSXNHHD-UHFFFAOYSA-N
MW250.37 g/mol
LogP2.28
Rot. Bonds3

About 3-amino-N-(thian-2-ylmethyl)benzamide

3-amino-N-(thian-2-ylmethyl)benzamide (PubChem CID 80594846) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is 3-amino-N-(thian-2-ylmethyl)benzamide.

Molecular Properties

Compound Name3-amino-N-(thian-2-ylmethyl)benzamide
PubChem CID80594846
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC Name3-amino-N-(thian-2-ylmethyl)benzamide
SMILESNc1cccc(C(=O)NCC2CCCCS2)c1
InChIInChI=1S/C13H18N2OS/c14-11-5-3-4-10(8-11)13(16)15-9-12-6-1-2-7-17-12/h3-5,8,12H,1-2,6-7,9,14H2,(H,15,16)
InChIKeyGZRZKFWKSXNHHD-UHFFFAOYSA-N
XLogP2.28
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-(thian-2-ylmethylcarbamoyl)phenyl]prop-2-enoic acid
CID 80609823
3-amino-N-(cyclobutylmethyl)benzamide
CID 43298160
5-amino-N-(thian-2-ylmethyl)-1-benzofuran-2-carboxamide
CID 80596349
4-amino-3-chloro-N-(thiolan-2-ylmethyl)benzamide
CID 80584689
3-amino-N-(oxan-2-ylmethyl)benzamide
CID 55013985
3-amino-5-methoxy-N-(thiolan-2-ylmethyl)benzamide
CID 81091777
2,6-dichloro-N-(thian-2-ylmethyl)pyridine-4-carboxamide
CID 80600468
4-cyano-N-(thian-2-ylmethyl)benzamide
CID 80599895
3-bromo-4-methoxy-N-(thian-2-ylmethyl)benzamide
CID 80600014
6-amino-N-(thiolan-2-ylmethyl)pyridine-2-carboxamide
CID 80586141
5-amino-2-(dimethylamino)-N-(thiolan-2-ylmethyl)benzamide
CID 80583509
2-iodo-N-(thian-2-ylmethyl)benzamide
CID 80600117

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(thian-2-ylmethyl)benzamide?
The IUPAC name of 3-amino-N-(thian-2-ylmethyl)benzamide (CID 80594846) is 3-amino-N-(thian-2-ylmethyl)benzamide.
What is the SMILES notation for 3-amino-N-(thian-2-ylmethyl)benzamide?
The canonical SMILES for 3-amino-N-(thian-2-ylmethyl)benzamide is Nc1cccc(C(=O)NCC2CCCCS2)c1.
What is the InChIKey of 3-amino-N-(thian-2-ylmethyl)benzamide?
The InChIKey is GZRZKFWKSXNHHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c14-11-5-3-4-10(8-11)13(16)15-9-12-6-1-2-7-17-12/h3-5,8,12H,1-2,6-7,9,14H2,(H,15,16).
What are the key properties of 3-amino-N-(thian-2-ylmethyl)benzamide?
3-amino-N-(thian-2-ylmethyl)benzamide has a molecular weight of 250.37 g/mol, XLogP of 2.28, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(thian-2-ylmethyl)benzamide is sourced from PubChem (CID 80594846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).