1-[[N-(benzenesulfonyl)-C-pyrrolidin-1-ylcarbonimidoyl]amino]-3-(3-methylsulfanylphenyl)thiourea

C19H23N5O2S3 — CID 2803859

IUPAC1-[[N-(benzenesulfonyl)-C-pyrrolidin-1-ylcarbonimidoyl]amino]-3-(3-methylsulfanylphenyl)thiourea
SMILESCSc1cccc(NC(=S)NNC(=NS(=O)(=O)c2ccccc2)N2CCCC2)c1
InChIInChI=1S/C19H23N5O2S3/c1-28-16-9-7-8-15(14-16)20-19(27)22-21-18(24-12-5-6-13-24)23-29(25,26)17-10-3-2-4-11-17/h2-4,7-11,14H,5-6,12-13H2,1H3,(H,21,23)(H2,20,22,27)
InChIKeyOZDLTDOMQBXKDE-UHFFFAOYSA-N
MW449.63 g/mol
LogP3.04
Rot. Bonds4

About 1-[[N-(benzenesulfonyl)-C-pyrrolidin-1-ylcarbonimidoyl]amino]-3-(3-methylsulfanylphenyl)thiourea

1-[[N-(benzenesulfonyl)-C-pyrrolidin-1-ylcarbonimidoyl]amino]-3-(3-methylsulfanylphenyl)thiourea (PubChem CID 2803859) has the molecular formula C19H23N5O2S3 and a molecular weight of 449.63 g/mol. Its IUPAC name is 1-[[N-(benzenesulfonyl)-C-pyrrolidin-1-ylcarbonimidoyl]amino]-3-(3-methylsulfanylphenyl)thiourea.

Molecular Properties

Compound Name1-[[N-(benzenesulfonyl)-C-pyrrolidin-1-ylcarbonimidoyl]amino]-3-(3-methylsulfanylphenyl)thiourea
PubChem CID2803859
Molecular FormulaC19H23N5O2S3
Molecular Weight449.63 g/mol
Exact Mass449.10
IUPAC Name1-[[N-(benzenesulfonyl)-C-pyrrolidin-1-ylcarbonimidoyl]amino]-3-(3-methylsulfanylphenyl)thiourea
SMILESCSc1cccc(NC(=S)NNC(=NS(=O)(=O)c2ccccc2)N2CCCC2)c1
InChIInChI=1S/C19H23N5O2S3/c1-28-16-9-7-8-15(14-16)20-19(27)22-21-18(24-12-5-6-13-24)23-29(25,26)17-10-3-2-4-11-17/h2-4,7-11,14H,5-6,12-13H2,1H3,(H,21,23)(H2,20,22,27)
InChIKeyOZDLTDOMQBXKDE-UHFFFAOYSA-N
XLogP3.04
TPSA85.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.63
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(3-methylsulfanylphenyl)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea
CID 53489084
1-[(3-methylsulfanylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 43318366
(3R)-1-[(3-methylsulfanylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 81121226
(3S)-1-[(3-methylsulfanylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 81125642
1-[[N'-(benzenesulfonyl)-N-[(4-fluorophenyl)carbamothioylamino]carbamimidoyl]amino]-3-(4-fluorophenyl)thiourea
CID 2803774
1-cyclopentyl-3-(3-methylsulfanylphenyl)thiourea
CID 116507255
4-(benzenesulfonamido)-N-(3-methylsulfanylphenyl)benzamide
CID 1253766
1-(3-acetylphenyl)-3-(3-methylsulfanylphenyl)thiourea
CID 53489029
(3S)-1-(4-bromophenyl)sulfonyl-N-(3-methylsulfanylphenyl)piperidine-3-carboxamide
CID 1243346
(2S)-2-(benzenesulfonamido)-N-(3-methylsulfanylphenyl)propanamide
CID 1254729
2-[1-[(3-methylsulfanylphenyl)carbamoyl]piperidin-2-yl]acetic acid
CID 61181332
(3S)-N-(3-methylsulfanylphenyl)-1-methylsulfonylpiperidine-3-carboxamide
CID 7258371

Frequently Asked Questions

What is the IUPAC name of 1-[[N-(benzenesulfonyl)-C-pyrrolidin-1-ylcarbonimidoyl]amino]-3-(3-methylsulfanylphenyl)thiourea?
The IUPAC name of 1-[[N-(benzenesulfonyl)-C-pyrrolidin-1-ylcarbonimidoyl]amino]-3-(3-methylsulfanylphenyl)thiourea (CID 2803859) is 1-[[N-(benzenesulfonyl)-C-pyrrolidin-1-ylcarbonimidoyl]amino]-3-(3-methylsulfanylphenyl)thiourea.
What is the SMILES notation for 1-[[N-(benzenesulfonyl)-C-pyrrolidin-1-ylcarbonimidoyl]amino]-3-(3-methylsulfanylphenyl)thiourea?
The canonical SMILES for 1-[[N-(benzenesulfonyl)-C-pyrrolidin-1-ylcarbonimidoyl]amino]-3-(3-methylsulfanylphenyl)thiourea is CSc1cccc(NC(=S)NNC(=NS(=O)(=O)c2ccccc2)N2CCCC2)c1.
What is the InChIKey of 1-[[N-(benzenesulfonyl)-C-pyrrolidin-1-ylcarbonimidoyl]amino]-3-(3-methylsulfanylphenyl)thiourea?
The InChIKey is OZDLTDOMQBXKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O2S3/c1-28-16-9-7-8-15(14-16)20-19(27)22-21-18(24-12-5-6-13-24)23-29(25,26)17-10-3-2-4-11-17/h2-4,7-11,14H,5-6,12-13H2,1H3,(H,21,23)(H2,20,22,27).
What are the key properties of 1-[[N-(benzenesulfonyl)-C-pyrrolidin-1-ylcarbonimidoyl]amino]-3-(3-methylsulfanylphenyl)thiourea?
1-[[N-(benzenesulfonyl)-C-pyrrolidin-1-ylcarbonimidoyl]amino]-3-(3-methylsulfanylphenyl)thiourea has a molecular weight of 449.63 g/mol, XLogP of 3.04, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[N-(benzenesulfonyl)-C-pyrrolidin-1-ylcarbonimidoyl]amino]-3-(3-methylsulfanylphenyl)thiourea is sourced from PubChem (CID 2803859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).