1-(3-chlorophenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea

C17H18ClN3O2S2 — CID 19680441

IUPAC1-(3-chlorophenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
SMILESO=S(=O)(c1ccc(NC(=S)Nc2cccc(Cl)c2)cc1)N1CCCC1
InChIInChI=1S/C17H18ClN3O2S2/c18-13-4-3-5-15(12-13)20-17(24)19-14-6-8-16(9-7-14)25(22,23)21-10-1-2-11-21/h3-9,12H,1-2,10-11H2,(H2,19,20,24)
InChIKeyHDUNYHVEXRPUEP-UHFFFAOYSA-N
MW395.94 g/mol
LogP3.93
Rot. Bonds4

About 1-(3-chlorophenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea

1-(3-chlorophenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea (PubChem CID 19680441) has the molecular formula C17H18ClN3O2S2 and a molecular weight of 395.94 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
PubChem CID19680441
Molecular FormulaC17H18ClN3O2S2
Molecular Weight395.94 g/mol
Exact Mass395.05
IUPAC Name1-(3-chlorophenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
SMILESO=S(=O)(c1ccc(NC(=S)Nc2cccc(Cl)c2)cc1)N1CCCC1
InChIInChI=1S/C17H18ClN3O2S2/c18-13-4-3-5-15(12-13)20-17(24)19-14-6-8-16(9-7-14)25(22,23)21-10-1-2-11-21/h3-9,12H,1-2,10-11H2,(H2,19,20,24)
InChIKeyHDUNYHVEXRPUEP-UHFFFAOYSA-N
XLogP3.93
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.94
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(4-chloro-3-fluorophenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
CID 23767543
4-(azepan-1-ylsulfonyl)-N-(3-chlorophenyl)benzamide
CID 2665161
1-(3-methylsulfanylphenyl)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea
CID 53489084
3-chloro-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 3384883
N-(3-chlorophenyl)-2-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 7900052
1-(3,4-dimethylphenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
CID 19680462
1-(3,4-dimethoxyphenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
CID 1296321
1-(4-phenoxyphenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
CID 23959078
1-[2-(3-chlorophenyl)ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 17271580
1-methyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)thiourea
CID 4086118
1-(4-tert-butylphenyl)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea
CID 2732072
(E)-3-(3-chlorophenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
CID 2429875

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea?
The IUPAC name of 1-(3-chlorophenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea (CID 19680441) is 1-(3-chlorophenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea?
The canonical SMILES for 1-(3-chlorophenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea is O=S(=O)(c1ccc(NC(=S)Nc2cccc(Cl)c2)cc1)N1CCCC1.
What is the InChIKey of 1-(3-chlorophenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea?
The InChIKey is HDUNYHVEXRPUEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O2S2/c18-13-4-3-5-15(12-13)20-17(24)19-14-6-8-16(9-7-14)25(22,23)21-10-1-2-11-21/h3-9,12H,1-2,10-11H2,(H2,19,20,24).
What are the key properties of 1-(3-chlorophenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea?
1-(3-chlorophenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea has a molecular weight of 395.94 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea is sourced from PubChem (CID 19680441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).