3-[2-[[(2-bromophenyl)methyl-methylcarbamoyl]amino]phenyl]sulfanylpropanamide

C18H20BrN3O2S — CID 56586769

IUPAC3-[2-[[(2-bromophenyl)methyl-methylcarbamoyl]amino]phenyl]sulfanylpropanamide
SMILESCN(Cc1ccccc1Br)C(=O)Nc1ccccc1SCCC(N)=O
InChIInChI=1S/C18H20BrN3O2S/c1-22(12-13-6-2-3-7-14(13)19)18(24)21-15-8-4-5-9-16(15)25-11-10-17(20)23/h2-9H,10-12H2,1H3,(H2,20,23)(H,21,24)
InChIKeyPVZQCFWVISUSEH-UHFFFAOYSA-N
MW422.35 g/mol
LogP4.08
Rot. Bonds7

About 3-[2-[[(2-bromophenyl)methyl-methylcarbamoyl]amino]phenyl]sulfanylpropanamide

3-[2-[[(2-bromophenyl)methyl-methylcarbamoyl]amino]phenyl]sulfanylpropanamide (PubChem CID 56586769) has the molecular formula C18H20BrN3O2S and a molecular weight of 422.35 g/mol. Its IUPAC name is 3-[2-[[(2-bromophenyl)methyl-methylcarbamoyl]amino]phenyl]sulfanylpropanamide.

Molecular Properties

Compound Name3-[2-[[(2-bromophenyl)methyl-methylcarbamoyl]amino]phenyl]sulfanylpropanamide
PubChem CID56586769
Molecular FormulaC18H20BrN3O2S
Molecular Weight422.35 g/mol
Exact Mass421.05
IUPAC Name3-[2-[[(2-bromophenyl)methyl-methylcarbamoyl]amino]phenyl]sulfanylpropanamide
SMILESCN(Cc1ccccc1Br)C(=O)Nc1ccccc1SCCC(N)=O
InChIInChI=1S/C18H20BrN3O2S/c1-22(12-13-6-2-3-7-14(13)19)18(24)21-15-8-4-5-9-16(15)25-11-10-17(20)23/h2-9H,10-12H2,1H3,(H2,20,23)(H,21,24)
InChIKeyPVZQCFWVISUSEH-UHFFFAOYSA-N
XLogP4.08
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.35
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[2-[[(2-bromophenyl)methyl-methylcarbamoyl]amino]phenyl]sulfanylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[[(2-bromophenyl)methyl-methylcarbamoyl]amino]phenyl]-N,N-dimethylacetamide
CID 60577453
3-amino-N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-2-methylbutanamide
CID 120500378
3-[2-[[benzyl-[2-(dimethylamino)ethyl]carbamoyl]amino]phenyl]sulfanylpropanamide
CID 56587087
1-[(2-bromophenyl)methyl]-1-methylurea
CID 60703114
4-amino-N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]butanamide;hydrochloride
CID 119317704
N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-4-(methylamino)butanamide;hydrochloride
CID 119773448
4-[[2-(3-amino-3-oxopropyl)sulfanylphenyl]carbamoylamino]butanoic acid
CID 122079330
2-[2-[[(2-amino-2-oxoethyl)-methylcarbamoyl]amino]phenyl]acetic acid
CID 62536518
3-[2-[[1-(2-ethylbutanoyl)piperidin-4-yl]carbamoylamino]phenyl]sulfanylpropanamide
CID 56557001
N'-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-N-(2-hydroxy-3-methylbutyl)oxamide
CID 146125457
3-[2-[[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]carbamoylamino]phenyl]sulfanylpropanamide
CID 56557188
2-[[(2-bromophenyl)methyl-methylcarbamoyl]amino]-3-hydroxybutanoic acid
CID 61420344

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(2-bromophenyl)methyl-methylcarbamoyl]amino]phenyl]sulfanylpropanamide?
The IUPAC name of 3-[2-[[(2-bromophenyl)methyl-methylcarbamoyl]amino]phenyl]sulfanylpropanamide (CID 56586769) is 3-[2-[[(2-bromophenyl)methyl-methylcarbamoyl]amino]phenyl]sulfanylpropanamide.
What is the SMILES notation for 3-[2-[[(2-bromophenyl)methyl-methylcarbamoyl]amino]phenyl]sulfanylpropanamide?
The canonical SMILES for 3-[2-[[(2-bromophenyl)methyl-methylcarbamoyl]amino]phenyl]sulfanylpropanamide is CN(Cc1ccccc1Br)C(=O)Nc1ccccc1SCCC(N)=O.
What is the InChIKey of 3-[2-[[(2-bromophenyl)methyl-methylcarbamoyl]amino]phenyl]sulfanylpropanamide?
The InChIKey is PVZQCFWVISUSEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN3O2S/c1-22(12-13-6-2-3-7-14(13)19)18(24)21-15-8-4-5-9-16(15)25-11-10-17(20)23/h2-9H,10-12H2,1H3,(H2,20,23)(H,21,24).
What are the key properties of 3-[2-[[(2-bromophenyl)methyl-methylcarbamoyl]amino]phenyl]sulfanylpropanamide?
3-[2-[[(2-bromophenyl)methyl-methylcarbamoyl]amino]phenyl]sulfanylpropanamide has a molecular weight of 422.35 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(2-bromophenyl)methyl-methylcarbamoyl]amino]phenyl]sulfanylpropanamide is sourced from PubChem (CID 56586769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).