1-[3-(benzenesulfonamido)propanoylamino]-3-benzylthiourea

C17H20N4O3S2 — CID 18285302

IUPAC1-[3-(benzenesulfonamido)propanoylamino]-3-benzylthiourea
SMILESO=C(CCNS(=O)(=O)c1ccccc1)NNC(=S)NCc1ccccc1
InChIInChI=1S/C17H20N4O3S2/c22-16(11-12-19-26(23,24)15-9-5-2-6-10-15)20-21-17(25)18-13-14-7-3-1-4-8-14/h1-10,19H,11-13H2,(H,20,22)(H2,18,21,25)
InChIKeyMQIFGLJKKYRYEM-UHFFFAOYSA-N
MW392.51 g/mol
LogP1.05
Rot. Bonds7

About 1-[3-(benzenesulfonamido)propanoylamino]-3-benzylthiourea

1-[3-(benzenesulfonamido)propanoylamino]-3-benzylthiourea (PubChem CID 18285302) has the molecular formula C17H20N4O3S2 and a molecular weight of 392.51 g/mol. Its IUPAC name is 1-[3-(benzenesulfonamido)propanoylamino]-3-benzylthiourea.

Molecular Properties

Compound Name1-[3-(benzenesulfonamido)propanoylamino]-3-benzylthiourea
PubChem CID18285302
Molecular FormulaC17H20N4O3S2
Molecular Weight392.51 g/mol
Exact Mass392.10
IUPAC Name1-[3-(benzenesulfonamido)propanoylamino]-3-benzylthiourea
SMILESO=C(CCNS(=O)(=O)c1ccccc1)NNC(=S)NCc1ccccc1
InChIInChI=1S/C17H20N4O3S2/c22-16(11-12-19-26(23,24)15-9-5-2-6-10-15)20-21-17(25)18-13-14-7-3-1-4-8-14/h1-10,19H,11-13H2,(H,20,22)(H2,18,21,25)
InChIKeyMQIFGLJKKYRYEM-UHFFFAOYSA-N
XLogP1.05
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.51
LogP ≤ 51.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-3-[[4-(ethylsulfamoyl)benzoyl]amino]thiourea
CID 35785840
1-[3-(benzenesulfonamido)propanoylamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
CID 9477567
1-benzyl-3-(hexanoylamino)thiourea
CID 40511757
N-[3-[2-(benzylcarbamothioyl)hydrazinyl]-3-oxopropyl]-4-chlorobenzamide
CID 7977854
2-[[2-(benzenesulfonamido)acetyl]amino]-N-benzylacetamide
CID 5073873
N-benzyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 26534767
N-[(benzylcarbamothioylamino)carbamothioyl]-2-phenylacetamide
CID 14221149
3-(benzenesulfonamido)-N-(4-phenylbutan-2-yl)propanamide
CID 17225917
3-(benzenesulfonamido)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 18119432
N-[3-[2-[2-(2-chlorophenoxy)acetyl]hydrazinyl]-3-oxopropyl]benzenesulfonamide
CID 7601132
1-benzyl-3-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]thiourea
CID 18230613
N-[3-[[3-(benzenesulfonamido)propanoylamino]methyl]phenyl]-2-methylpropanamide
CID 33021299

Frequently Asked Questions

What is the IUPAC name of 1-[3-(benzenesulfonamido)propanoylamino]-3-benzylthiourea?
The IUPAC name of 1-[3-(benzenesulfonamido)propanoylamino]-3-benzylthiourea (CID 18285302) is 1-[3-(benzenesulfonamido)propanoylamino]-3-benzylthiourea.
What is the SMILES notation for 1-[3-(benzenesulfonamido)propanoylamino]-3-benzylthiourea?
The canonical SMILES for 1-[3-(benzenesulfonamido)propanoylamino]-3-benzylthiourea is O=C(CCNS(=O)(=O)c1ccccc1)NNC(=S)NCc1ccccc1.
What is the InChIKey of 1-[3-(benzenesulfonamido)propanoylamino]-3-benzylthiourea?
The InChIKey is MQIFGLJKKYRYEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3S2/c22-16(11-12-19-26(23,24)15-9-5-2-6-10-15)20-21-17(25)18-13-14-7-3-1-4-8-14/h1-10,19H,11-13H2,(H,20,22)(H2,18,21,25).
What are the key properties of 1-[3-(benzenesulfonamido)propanoylamino]-3-benzylthiourea?
1-[3-(benzenesulfonamido)propanoylamino]-3-benzylthiourea has a molecular weight of 392.51 g/mol, XLogP of 1.05, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(benzenesulfonamido)propanoylamino]-3-benzylthiourea is sourced from PubChem (CID 18285302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).