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

C19H20F3N5O2S2 — CID 2803860

IUPAC1-[[N-(benzenesulfonyl)-C-pyrrolidin-1-ylcarbonimidoyl]amino]-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESO=S(=O)(N=C(NNC(=S)Nc1cccc(C(F)(F)F)c1)N1CCCC1)c1ccccc1
InChIInChI=1S/C19H20F3N5O2S2/c20-19(21,22)14-7-6-8-15(13-14)23-18(30)25-24-17(27-11-4-5-12-27)26-31(28,29)16-9-2-1-3-10-16/h1-3,6-10,13H,4-5,11-12H2,(H,24,26)(H2,23,25,30)
InChIKeyKUALMTPGWVFAIC-UHFFFAOYSA-N
MW471.53 g/mol
LogP3.34
Rot. Bonds3

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

1-[[N-(benzenesulfonyl)-C-pyrrolidin-1-ylcarbonimidoyl]amino]-3-[3-(trifluoromethyl)phenyl]thiourea (PubChem CID 2803860) has the molecular formula C19H20F3N5O2S2 and a molecular weight of 471.53 g/mol. Its IUPAC name is 1-[[N-(benzenesulfonyl)-C-pyrrolidin-1-ylcarbonimidoyl]amino]-3-[3-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[[N-(benzenesulfonyl)-C-pyrrolidin-1-ylcarbonimidoyl]amino]-3-[3-(trifluoromethyl)phenyl]thiourea
PubChem CID2803860
Molecular FormulaC19H20F3N5O2S2
Molecular Weight471.53 g/mol
Exact Mass471.10
IUPAC Name1-[[N-(benzenesulfonyl)-C-pyrrolidin-1-ylcarbonimidoyl]amino]-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESO=S(=O)(N=C(NNC(=S)Nc1cccc(C(F)(F)F)c1)N1CCCC1)c1ccccc1
InChIInChI=1S/C19H20F3N5O2S2/c20-19(21,22)14-7-6-8-15(13-14)23-18(30)25-24-17(27-11-4-5-12-27)26-31(28,29)16-9-2-1-3-10-16/h1-3,6-10,13H,4-5,11-12H2,(H,24,26)(H2,23,25,30)
InChIKeyKUALMTPGWVFAIC-UHFFFAOYSA-N
XLogP3.34
TPSA85.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.53
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 1-[[N-(benzenesulfonyl)-C-pyrrolidin-1-ylcarbonimidoyl]amino]-3-[3-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-[[N-(benzenesulfonyl)-C-pyrrolidin-1-ylcarbonimidoyl]amino]-3-[3-(trifluoromethyl)phenyl]thiourea (CID 2803860) is 1-[[N-(benzenesulfonyl)-C-pyrrolidin-1-ylcarbonimidoyl]amino]-3-[3-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-[[N-(benzenesulfonyl)-C-pyrrolidin-1-ylcarbonimidoyl]amino]-3-[3-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-[[N-(benzenesulfonyl)-C-pyrrolidin-1-ylcarbonimidoyl]amino]-3-[3-(trifluoromethyl)phenyl]thiourea is O=S(=O)(N=C(NNC(=S)Nc1cccc(C(F)(F)F)c1)N1CCCC1)c1ccccc1.
What is the InChIKey of 1-[[N-(benzenesulfonyl)-C-pyrrolidin-1-ylcarbonimidoyl]amino]-3-[3-(trifluoromethyl)phenyl]thiourea?
The InChIKey is KUALMTPGWVFAIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N5O2S2/c20-19(21,22)14-7-6-8-15(13-14)23-18(30)25-24-17(27-11-4-5-12-27)26-31(28,29)16-9-2-1-3-10-16/h1-3,6-10,13H,4-5,11-12H2,(H,24,26)(H2,23,25,30).
What are the key properties of 1-[[N-(benzenesulfonyl)-C-pyrrolidin-1-ylcarbonimidoyl]amino]-3-[3-(trifluoromethyl)phenyl]thiourea?
1-[[N-(benzenesulfonyl)-C-pyrrolidin-1-ylcarbonimidoyl]amino]-3-[3-(trifluoromethyl)phenyl]thiourea has a molecular weight of 471.53 g/mol, XLogP of 3.34, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[N-(benzenesulfonyl)-C-pyrrolidin-1-ylcarbonimidoyl]amino]-3-[3-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 2803860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).