1-methyl-3-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiourea

C13H18N4O3S2 — CID 8668824

IUPAC1-methyl-3-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiourea
SMILESCNC(=S)NNC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C13H18N4O3S2/c1-14-13(21)16-15-12(18)10-5-4-6-11(9-10)22(19,20)17-7-2-3-8-17/h4-6,9H,2-3,7-8H2,1H3,(H,15,18)(H2,14,16,21)
InChIKeyOFFHMXUNTWSSCQ-UHFFFAOYSA-N
MW342.45 g/mol
LogP0.21
Rot. Bonds3

About 1-methyl-3-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiourea

1-methyl-3-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiourea (PubChem CID 8668824) has the molecular formula C13H18N4O3S2 and a molecular weight of 342.45 g/mol. Its IUPAC name is 1-methyl-3-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiourea.

Molecular Properties

Compound Name1-methyl-3-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiourea
PubChem CID8668824
Molecular FormulaC13H18N4O3S2
Molecular Weight342.45 g/mol
Exact Mass342.08
IUPAC Name1-methyl-3-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiourea
SMILESCNC(=S)NNC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C13H18N4O3S2/c1-14-13(21)16-15-12(18)10-5-4-6-11(9-10)22(19,20)17-7-2-3-8-17/h4-6,9H,2-3,7-8H2,1H3,(H,15,18)(H2,14,16,21)
InChIKeyOFFHMXUNTWSSCQ-UHFFFAOYSA-N
XLogP0.21
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 50.21
H-Bond Donors ≤ 53
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-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiourea
CID 26837613
1-[(1R,2R)-2-methylcyclohexyl]-3-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiourea
CID 8668828
N'-(3-chlorobenzoyl)-3-pyrrolidin-1-ylsulfonylbenzohydrazide
CID 7742373
N'-(4-chlorobenzoyl)-3-piperidin-1-ylsulfonylbenzohydrazide
CID 2567588
N'-(3-pyrrolidin-1-ylsulfonylbenzoyl)pyridine-3-carbohydrazide
CID 46523062
1-methyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)thiourea
CID 4086118
N'-(4-ethoxybenzoyl)-3-pyrrolidin-1-ylsulfonylbenzohydrazide
CID 27620051
2,5-dimethyl-N'-(3-pyrrolidin-1-ylsulfonylbenzoyl)furan-3-carbohydrazide
CID 4782675
N'-[2-(4-methylphenyl)acetyl]-3-pyrrolidin-1-ylsulfonylbenzohydrazide
CID 29205480
N'-(4-acetylphenyl)sulfonyl-3-pyrrolidin-1-ylsulfonylbenzohydrazide
CID 26969406
3,5-dimethyl-N'-(3-morpholin-4-ylsulfonylbenzoyl)benzohydrazide
CID 24642744
3-pyrrolidin-1-ylsulfonyl-N'-[4-(trifluoromethoxy)benzoyl]benzohydrazide
CID 35507212

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiourea?
The IUPAC name of 1-methyl-3-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiourea (CID 8668824) is 1-methyl-3-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiourea.
What is the SMILES notation for 1-methyl-3-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiourea?
The canonical SMILES for 1-methyl-3-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiourea is CNC(=S)NNC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of 1-methyl-3-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiourea?
The InChIKey is OFFHMXUNTWSSCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3S2/c1-14-13(21)16-15-12(18)10-5-4-6-11(9-10)22(19,20)17-7-2-3-8-17/h4-6,9H,2-3,7-8H2,1H3,(H,15,18)(H2,14,16,21).
What are the key properties of 1-methyl-3-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiourea?
1-methyl-3-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiourea has a molecular weight of 342.45 g/mol, XLogP of 0.21, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiourea is sourced from PubChem (CID 8668824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).