N-[3-(aminomethyl)phenyl]-3-sulfanylpropanamide

C10H14N2OS — CID 166629131

IUPACN-[3-(aminomethyl)phenyl]-3-sulfanylpropanamide
SMILESNCc1cccc(NC(=O)CCS)c1
InChIInChI=1S/C10H14N2OS/c11-7-8-2-1-3-9(6-8)12-10(13)4-5-14/h1-3,6,14H,4-5,7,11H2,(H,12,13)
InChIKeyDLLPVQRQXNHQIA-UHFFFAOYSA-N
MW210.30 g/mol
LogP1.40
Rot. Bonds4

About N-[3-(aminomethyl)phenyl]-3-sulfanylpropanamide

N-[3-(aminomethyl)phenyl]-3-sulfanylpropanamide (PubChem CID 166629131) has the molecular formula C10H14N2OS and a molecular weight of 210.30 g/mol. Its IUPAC name is N-[3-(aminomethyl)phenyl]-3-sulfanylpropanamide.

Molecular Properties

Compound NameN-[3-(aminomethyl)phenyl]-3-sulfanylpropanamide
PubChem CID166629131
Molecular FormulaC10H14N2OS
Molecular Weight210.30 g/mol
Exact Mass210.08
IUPAC NameN-[3-(aminomethyl)phenyl]-3-sulfanylpropanamide
SMILESNCc1cccc(NC(=O)CCS)c1
InChIInChI=1S/C10H14N2OS/c11-7-8-2-1-3-9(6-8)12-10(13)4-5-14/h1-3,6,14H,4-5,7,11H2,(H,12,13)
InChIKeyDLLPVQRQXNHQIA-UHFFFAOYSA-N
XLogP1.40
TPSA55.12 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.30
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)phenyl]-3-sulfanylpropanamide?
The IUPAC name of N-[3-(aminomethyl)phenyl]-3-sulfanylpropanamide (CID 166629131) is N-[3-(aminomethyl)phenyl]-3-sulfanylpropanamide.
What is the SMILES notation for N-[3-(aminomethyl)phenyl]-3-sulfanylpropanamide?
The canonical SMILES for N-[3-(aminomethyl)phenyl]-3-sulfanylpropanamide is NCc1cccc(NC(=O)CCS)c1.
What is the InChIKey of N-[3-(aminomethyl)phenyl]-3-sulfanylpropanamide?
The InChIKey is DLLPVQRQXNHQIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2OS/c11-7-8-2-1-3-9(6-8)12-10(13)4-5-14/h1-3,6,14H,4-5,7,11H2,(H,12,13).
What are the key properties of N-[3-(aminomethyl)phenyl]-3-sulfanylpropanamide?
N-[3-(aminomethyl)phenyl]-3-sulfanylpropanamide has a molecular weight of 210.30 g/mol, XLogP of 1.40, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(aminomethyl)phenyl]-3-sulfanylpropanamide is sourced from PubChem (CID 166629131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).