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

C19H22N4O3S2 — CID 26837613

IUPAC1-benzyl-3-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiourea
SMILESO=C(NNC(=S)NCc1ccccc1)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C19H22N4O3S2/c24-18(21-22-19(27)20-14-15-7-2-1-3-8-15)16-9-6-10-17(13-16)28(25,26)23-11-4-5-12-23/h1-3,6-10,13H,4-5,11-12,14H2,(H,21,24)(H2,20,22,27)
InChIKeyCCPGEYXHXZMTKD-UHFFFAOYSA-N
MW418.54 g/mol
LogP1.78
Rot. Bonds5

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

1-benzyl-3-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiourea (PubChem CID 26837613) has the molecular formula C19H22N4O3S2 and a molecular weight of 418.54 g/mol. Its IUPAC name is 1-benzyl-3-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiourea
PubChem CID26837613
Molecular FormulaC19H22N4O3S2
Molecular Weight418.54 g/mol
Exact Mass418.11
IUPAC Name1-benzyl-3-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiourea
SMILESO=C(NNC(=S)NCc1ccccc1)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C19H22N4O3S2/c24-18(21-22-19(27)20-14-15-7-2-1-3-8-15)16-9-6-10-17(13-16)28(25,26)23-11-4-5-12-23/h1-3,6-10,13H,4-5,11-12,14H2,(H,21,24)(H2,20,22,27)
InChIKeyCCPGEYXHXZMTKD-UHFFFAOYSA-N
XLogP1.78
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 51.78
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-methyl-3-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiourea
CID 8668824
N-(3-phenylpropyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 7688937
3-(azepan-1-ylsulfonyl)-N-[(4-chlorophenyl)methyl]benzamide
CID 2597746
3-(4-acetylpiperazin-1-yl)sulfonyl-N-benzylbenzamide
CID 7945609
3-piperidin-1-ylsulfonyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
CID 26446820
N'-(3-chlorobenzoyl)-3-pyrrolidin-1-ylsulfonylbenzohydrazide
CID 7742373
N-benzyl-3-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 46385970
3-piperidin-1-ylsulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 27052335
1-[(1R,2R)-2-methylcyclohexyl]-3-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiourea
CID 8668828
N'-[2-(4-methylphenyl)acetyl]-3-pyrrolidin-1-ylsulfonylbenzohydrazide
CID 29205480
N'-(4-chlorobenzoyl)-3-piperidin-1-ylsulfonylbenzohydrazide
CID 2567588
1-benzyl-3-(2-methyl-5-piperidin-1-ylsulfonylphenyl)thiourea
CID 3991323

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiourea?
The IUPAC name of 1-benzyl-3-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiourea (CID 26837613) is 1-benzyl-3-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiourea.
What is the SMILES notation for 1-benzyl-3-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiourea?
The canonical SMILES for 1-benzyl-3-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiourea is O=C(NNC(=S)NCc1ccccc1)c1cccc(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of 1-benzyl-3-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiourea?
The InChIKey is CCPGEYXHXZMTKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3S2/c24-18(21-22-19(27)20-14-15-7-2-1-3-8-15)16-9-6-10-17(13-16)28(25,26)23-11-4-5-12-23/h1-3,6-10,13H,4-5,11-12,14H2,(H,21,24)(H2,20,22,27).
What are the key properties of 1-benzyl-3-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiourea?
1-benzyl-3-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiourea has a molecular weight of 418.54 g/mol, XLogP of 1.78, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiourea is sourced from PubChem (CID 26837613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).