4-(aminomethyl)-3-methylbenzenecarbothioic S-acid

C9H11NOS — CID 86120891

IUPAC4-(aminomethyl)-3-methylbenzenecarbothioic S-acid
SMILESCc1cc(C(=O)S)ccc1CN
InChIInChI=1S/C9H11NOS/c1-6-4-7(9(11)12)2-3-8(6)5-10/h2-4H,5,10H2,1H3,(H,11,12)
InChIKeyBEVRESXEQAGKCC-UHFFFAOYSA-N
MW181.26 g/mol
LogP1.52
Rot. Bonds2

About 4-(aminomethyl)-3-methylbenzenecarbothioic S-acid

4-(aminomethyl)-3-methylbenzenecarbothioic S-acid (PubChem CID 86120891) has the molecular formula C9H11NOS and a molecular weight of 181.26 g/mol. Its IUPAC name is 4-(aminomethyl)-3-methylbenzenecarbothioic S-acid.

Molecular Properties

Compound Name4-(aminomethyl)-3-methylbenzenecarbothioic S-acid
PubChem CID86120891
Molecular FormulaC9H11NOS
Molecular Weight181.26 g/mol
Exact Mass181.06
IUPAC Name4-(aminomethyl)-3-methylbenzenecarbothioic S-acid
SMILESCc1cc(C(=O)S)ccc1CN
InChIInChI=1S/C9H11NOS/c1-6-4-7(9(11)12)2-3-8(6)5-10/h2-4H,5,10H2,1H3,(H,11,12)
InChIKeyBEVRESXEQAGKCC-UHFFFAOYSA-N
XLogP1.52
TPSA43.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.26
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-amino-1-(4-ethyl-3-methylphenyl)propan-1-one
CID 117282618
4-(aminomethyl)benzenecarbothioic S-acid
CID 86120927
4-(aminomethyl)-N,3-dimethyl-N-[4-(trifluoromethyl)phenyl]benzamide;ethane
CID 143188892
(4-bromo-2-methylphenyl)methanamine;methanol
CID 142518771
3-bromo-4-methylbenzenecarbothioic S-acid
CID 22745157
4-[(2R)-2-aminopropyl]-3-methylbenzoic acid
CID 91048329
[4-(aminomethyl)-3-methylphenyl]-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
CID 15896086
(2,4-dimethylphenyl)methanamine;propane
CID 143780972
ethane;4-ethyl-3-methylbenzoic acid
CID 144686494
3-methyl-4-(2-methyl-3-oxobutyl)benzamide
CID 23442295
4-ethoxycarbonyl-2-methylbenzenecarbothioic S-acid
CID 87277045
4-[(dimethylamino)methyl]-3-methylbenzamide
CID 130557552

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-3-methylbenzenecarbothioic S-acid?
The IUPAC name of 4-(aminomethyl)-3-methylbenzenecarbothioic S-acid (CID 86120891) is 4-(aminomethyl)-3-methylbenzenecarbothioic S-acid.
What is the SMILES notation for 4-(aminomethyl)-3-methylbenzenecarbothioic S-acid?
The canonical SMILES for 4-(aminomethyl)-3-methylbenzenecarbothioic S-acid is Cc1cc(C(=O)S)ccc1CN.
What is the InChIKey of 4-(aminomethyl)-3-methylbenzenecarbothioic S-acid?
The InChIKey is BEVRESXEQAGKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NOS/c1-6-4-7(9(11)12)2-3-8(6)5-10/h2-4H,5,10H2,1H3,(H,11,12).
What are the key properties of 4-(aminomethyl)-3-methylbenzenecarbothioic S-acid?
4-(aminomethyl)-3-methylbenzenecarbothioic S-acid has a molecular weight of 181.26 g/mol, XLogP of 1.52, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-3-methylbenzenecarbothioic S-acid is sourced from PubChem (CID 86120891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).