3-amino-2-benzylbenzenecarbothioic S-acid

C14H13NOS — CID 22403388

IUPAC3-amino-2-benzylbenzenecarbothioic S-acid
SMILESNc1cccc(C(=O)S)c1Cc1ccccc1
InChIInChI=1S/C14H13NOS/c15-13-8-4-7-11(14(16)17)12(13)9-10-5-2-1-3-6-10/h1-8H,9,15H2,(H,16,17)
InChIKeyDKUKMIVTRGNMBN-UHFFFAOYSA-N
MW243.33 g/mol
LogP2.93
Rot. Bonds3

About 3-amino-2-benzylbenzenecarbothioic S-acid

3-amino-2-benzylbenzenecarbothioic S-acid (PubChem CID 22403388) has the molecular formula C14H13NOS and a molecular weight of 243.33 g/mol. Its IUPAC name is 3-amino-2-benzylbenzenecarbothioic S-acid.

Molecular Properties

Compound Name3-amino-2-benzylbenzenecarbothioic S-acid
PubChem CID22403388
Molecular FormulaC14H13NOS
Molecular Weight243.33 g/mol
Exact Mass243.07
IUPAC Name3-amino-2-benzylbenzenecarbothioic S-acid
SMILESNc1cccc(C(=O)S)c1Cc1ccccc1
InChIInChI=1S/C14H13NOS/c15-13-8-4-7-11(14(16)17)12(13)9-10-5-2-1-3-6-10/h1-8H,9,15H2,(H,16,17)
InChIKeyDKUKMIVTRGNMBN-UHFFFAOYSA-N
XLogP2.93
TPSA43.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(3,6-diamino-2-benzylphenyl)-phenylmethanone
CID 154320576
3-amino-2-[2-(2-amino-6-carboxyphenyl)ethyl]benzoic acid
CID 154093192
2,4-dibenzyl-3-phenylsulfanylbenzenecarbothioic S-acid
CID 175439073
2-benzyl-3-chlorobenzamide
CID 23225157
3-amino-N-(3-benzoylphenyl)-2-(pyridin-4-ylmethyl)benzamide
CID 174385428
3-amino-2-ethylbenzoic acid
CID 18185344
acetic acid;2-benzylaniline
CID 174872932
3-amino-2-ethylbenzamide;fluorobenzene
CID 174889008
2-amino-5-benzylbenzoic acid
CID 23538086
(2-aminophenyl)-phenylmethanone
CID 158207972
2-[[4-[(2-carboxy-6-hydroxyphenyl)methyl]phenyl]methyl]-3-hydroxybenzoic acid
CID 70452171
methyl 3-amino-2-[[4-(2-cyanophenyl)phenyl]methyl]benzoate
CID 18693016

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-benzylbenzenecarbothioic S-acid?
The IUPAC name of 3-amino-2-benzylbenzenecarbothioic S-acid (CID 22403388) is 3-amino-2-benzylbenzenecarbothioic S-acid.
What is the SMILES notation for 3-amino-2-benzylbenzenecarbothioic S-acid?
The canonical SMILES for 3-amino-2-benzylbenzenecarbothioic S-acid is Nc1cccc(C(=O)S)c1Cc1ccccc1.
What is the InChIKey of 3-amino-2-benzylbenzenecarbothioic S-acid?
The InChIKey is DKUKMIVTRGNMBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NOS/c15-13-8-4-7-11(14(16)17)12(13)9-10-5-2-1-3-6-10/h1-8H,9,15H2,(H,16,17).
What are the key properties of 3-amino-2-benzylbenzenecarbothioic S-acid?
3-amino-2-benzylbenzenecarbothioic S-acid has a molecular weight of 243.33 g/mol, XLogP of 2.93, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-benzylbenzenecarbothioic S-acid is sourced from PubChem (CID 22403388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).