(3S)-N-methyl-3-[methyl(3-phenylsulfanylpropylcarbamoyl)amino]butanamide

C16H25N3O2S — CID 125444187

IUPAC(3S)-N-methyl-3-[methyl(3-phenylsulfanylpropylcarbamoyl)amino]butanamide
SMILESCNC(=O)C[C@H](C)N(C)C(=O)NCCCSc1ccccc1
InChIInChI=1S/C16H25N3O2S/c1-13(12-15(20)17-2)19(3)16(21)18-10-7-11-22-14-8-5-4-6-9-14/h4-6,8-9,13H,7,10-12H2,1-3H3,(H,17,20)(H,18,21)/t13-/m0/s1
InChIKeyQQIIZOPTXHQWKO-ZDUSSCGKSA-N
MW323.46 g/mol
LogP2.33
Rot. Bonds8

About (3S)-N-methyl-3-[methyl(3-phenylsulfanylpropylcarbamoyl)amino]butanamide

(3S)-N-methyl-3-[methyl(3-phenylsulfanylpropylcarbamoyl)amino]butanamide (PubChem CID 125444187) has the molecular formula C16H25N3O2S and a molecular weight of 323.46 g/mol. Its IUPAC name is (3S)-N-methyl-3-[methyl(3-phenylsulfanylpropylcarbamoyl)amino]butanamide.

Molecular Properties

Compound Name(3S)-N-methyl-3-[methyl(3-phenylsulfanylpropylcarbamoyl)amino]butanamide
PubChem CID125444187
Molecular FormulaC16H25N3O2S
Molecular Weight323.46 g/mol
Exact Mass323.17
IUPAC Name(3S)-N-methyl-3-[methyl(3-phenylsulfanylpropylcarbamoyl)amino]butanamide
SMILESCNC(=O)C[C@H](C)N(C)C(=O)NCCCSc1ccccc1
InChIInChI=1S/C16H25N3O2S/c1-13(12-15(20)17-2)19(3)16(21)18-10-7-11-22-14-8-5-4-6-9-14/h4-6,8-9,13H,7,10-12H2,1-3H3,(H,17,20)(H,18,21)/t13-/m0/s1
InChIKeyQQIIZOPTXHQWKO-ZDUSSCGKSA-N
XLogP2.33
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-1-[(1R)-1-(3-nitrophenyl)ethyl]-3-(3-phenylsulfanylpropyl)urea
CID 51935198
3-butyl-1-methyl-1-(1-phenylethyl)urea
CID 102439407
4-(dimethylamino)-N-(3-phenylsulfanylpropyl)benzamide
CID 24686106
N-(4-hydroxypentyl)-4-phenylsulfanylbutanamide
CID 107300336
1-(4-phenylsulfanylbutyl)-3-propylurea
CID 141077267
2-(2-methoxyphenyl)-N-(3-phenylsulfanylpropyl)acetamide
CID 38567183
3-(carbamoylamino)-3-phenyl-N-(3-phenylsulfanylpropyl)propanamide
CID 42930634
2-(4-methoxyphenoxy)-N-(3-phenylsulfanylpropyl)acetamide
CID 27828609
3-[[benzyl(methyl)carbamoyl]amino]-N-[3-(4-fluorophenyl)sulfanylpropyl]propanamide
CID 56504949
N-(2-ethylbutyl)-4-phenylsulfanylbutanamide
CID 115612600
2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-(3-phenylsulfanylpropyl)acetamide
CID 30200074
2-(4-phenylsulfanylbutanoylamino)acetic acid
CID 43239031

Frequently Asked Questions

What is the IUPAC name of (3S)-N-methyl-3-[methyl(3-phenylsulfanylpropylcarbamoyl)amino]butanamide?
The IUPAC name of (3S)-N-methyl-3-[methyl(3-phenylsulfanylpropylcarbamoyl)amino]butanamide (CID 125444187) is (3S)-N-methyl-3-[methyl(3-phenylsulfanylpropylcarbamoyl)amino]butanamide.
What is the SMILES notation for (3S)-N-methyl-3-[methyl(3-phenylsulfanylpropylcarbamoyl)amino]butanamide?
The canonical SMILES for (3S)-N-methyl-3-[methyl(3-phenylsulfanylpropylcarbamoyl)amino]butanamide is CNC(=O)C[C@H](C)N(C)C(=O)NCCCSc1ccccc1.
What is the InChIKey of (3S)-N-methyl-3-[methyl(3-phenylsulfanylpropylcarbamoyl)amino]butanamide?
The InChIKey is QQIIZOPTXHQWKO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H25N3O2S/c1-13(12-15(20)17-2)19(3)16(21)18-10-7-11-22-14-8-5-4-6-9-14/h4-6,8-9,13H,7,10-12H2,1-3H3,(H,17,20)(H,18,21)/t13-/m0/s1.
What are the key properties of (3S)-N-methyl-3-[methyl(3-phenylsulfanylpropylcarbamoyl)amino]butanamide?
(3S)-N-methyl-3-[methyl(3-phenylsulfanylpropylcarbamoyl)amino]butanamide has a molecular weight of 323.46 g/mol, XLogP of 2.33, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-methyl-3-[methyl(3-phenylsulfanylpropylcarbamoyl)amino]butanamide is sourced from PubChem (CID 125444187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).