1-[3-(benzenesulfonamido)propanoylamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea

C14H22N4O4S2 — CID 9477567

IUPAC1-[3-(benzenesulfonamido)propanoylamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
SMILESCOC[C@@H](C)NC(=S)NNC(=O)CCNS(=O)(=O)c1ccccc1
InChIInChI=1S/C14H22N4O4S2/c1-11(10-22-2)16-14(23)18-17-13(19)8-9-15-24(20,21)12-6-4-3-5-7-12/h3-7,11,15H,8-10H2,1-2H3,(H,17,19)(H2,16,18,23)/t11-/m1/s1
InChIKeyYMCVLBRBOHBRNP-LLVKDONJSA-N
MW374.49 g/mol
LogP-0.11
Rot. Bonds8

About 1-[3-(benzenesulfonamido)propanoylamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea

1-[3-(benzenesulfonamido)propanoylamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea (PubChem CID 9477567) has the molecular formula C14H22N4O4S2 and a molecular weight of 374.49 g/mol. Its IUPAC name is 1-[3-(benzenesulfonamido)propanoylamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea.

Molecular Properties

Compound Name1-[3-(benzenesulfonamido)propanoylamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
PubChem CID9477567
Molecular FormulaC14H22N4O4S2
Molecular Weight374.49 g/mol
Exact Mass374.11
IUPAC Name1-[3-(benzenesulfonamido)propanoylamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
SMILESCOC[C@@H](C)NC(=S)NNC(=O)CCNS(=O)(=O)c1ccccc1
InChIInChI=1S/C14H22N4O4S2/c1-11(10-22-2)16-14(23)18-17-13(19)8-9-15-24(20,21)12-6-4-3-5-7-12/h3-7,11,15H,8-10H2,1-2H3,(H,17,19)(H2,16,18,23)/t11-/m1/s1
InChIKeyYMCVLBRBOHBRNP-LLVKDONJSA-N
XLogP-0.11
TPSA108.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 5-0.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-[(2S)-1-methoxypropan-2-yl]-3-[(4-oxo-4-phenylbutanoyl)amino]thiourea
CID 9478780
1-[[4-(ethylsulfamoyl)benzoyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
CID 9477966
1-[3-(benzenesulfonamido)propanoylamino]-3-benzylthiourea
CID 18285302
3-(benzenesulfonamido)-N-(4-phenylbutan-2-yl)propanamide
CID 17225917
1-[(2,2-diphenylacetyl)amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 9478452
1-[3-(3,4-dimethylphenyl)sulfanylpropanoylamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
CID 8637676
1-[(2R)-1-methoxypropan-2-yl]-3-[4-(4-methylphenoxy)butanoylamino]thiourea
CID 9478344
1-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
CID 9478525
1-[[2-(4-bromophenyl)acetyl]amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 9478675
1-[(2-benzoylbenzoyl)amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 9086909
N-[3-[2-[2-(2-chlorophenoxy)acetyl]hydrazinyl]-3-oxopropyl]benzenesulfonamide
CID 7601132
4-(benzenesulfonamido)-N-(1-methoxypropan-2-yl)benzamide
CID 6459980

Frequently Asked Questions

What is the IUPAC name of 1-[3-(benzenesulfonamido)propanoylamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea?
The IUPAC name of 1-[3-(benzenesulfonamido)propanoylamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea (CID 9477567) is 1-[3-(benzenesulfonamido)propanoylamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea.
What is the SMILES notation for 1-[3-(benzenesulfonamido)propanoylamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea?
The canonical SMILES for 1-[3-(benzenesulfonamido)propanoylamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea is COC[C@@H](C)NC(=S)NNC(=O)CCNS(=O)(=O)c1ccccc1.
What is the InChIKey of 1-[3-(benzenesulfonamido)propanoylamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea?
The InChIKey is YMCVLBRBOHBRNP-LLVKDONJSA-N. The full InChI is InChI=1S/C14H22N4O4S2/c1-11(10-22-2)16-14(23)18-17-13(19)8-9-15-24(20,21)12-6-4-3-5-7-12/h3-7,11,15H,8-10H2,1-2H3,(H,17,19)(H2,16,18,23)/t11-/m1/s1.
What are the key properties of 1-[3-(benzenesulfonamido)propanoylamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea?
1-[3-(benzenesulfonamido)propanoylamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea has a molecular weight of 374.49 g/mol, XLogP of -0.11, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(benzenesulfonamido)propanoylamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea is sourced from PubChem (CID 9477567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).