1-(3-chlorophenyl)sulfonyl-3-propylthiourea

C10H13ClN2O2S2 — CID 119088818

IUPAC1-(3-chlorophenyl)sulfonyl-3-propylthiourea
SMILESCCCNC(=S)NS(=O)(=O)c1cccc(Cl)c1
InChIInChI=1S/C10H13ClN2O2S2/c1-2-6-12-10(16)13-17(14,15)9-5-3-4-8(11)7-9/h3-5,7H,2,6H2,1H3,(H2,12,13,16)
InChIKeyGKVNKCWDRPFNMB-UHFFFAOYSA-N
MW292.81 g/mol
LogP1.90
Rot. Bonds4

About 1-(3-chlorophenyl)sulfonyl-3-propylthiourea

1-(3-chlorophenyl)sulfonyl-3-propylthiourea (PubChem CID 119088818) has the molecular formula C10H13ClN2O2S2 and a molecular weight of 292.81 g/mol. Its IUPAC name is 1-(3-chlorophenyl)sulfonyl-3-propylthiourea.

Molecular Properties

Compound Name1-(3-chlorophenyl)sulfonyl-3-propylthiourea
PubChem CID119088818
Molecular FormulaC10H13ClN2O2S2
Molecular Weight292.81 g/mol
Exact Mass292.01
IUPAC Name1-(3-chlorophenyl)sulfonyl-3-propylthiourea
SMILESCCCNC(=S)NS(=O)(=O)c1cccc(Cl)c1
InChIInChI=1S/C10H13ClN2O2S2/c1-2-6-12-10(16)13-17(14,15)9-5-3-4-8(11)7-9/h3-5,7H,2,6H2,1H3,(H2,12,13,16)
InChIKeyGKVNKCWDRPFNMB-UHFFFAOYSA-N
XLogP1.90
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.81
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)sulfonyl-3-propylthiourea?
The IUPAC name of 1-(3-chlorophenyl)sulfonyl-3-propylthiourea (CID 119088818) is 1-(3-chlorophenyl)sulfonyl-3-propylthiourea.
What is the SMILES notation for 1-(3-chlorophenyl)sulfonyl-3-propylthiourea?
The canonical SMILES for 1-(3-chlorophenyl)sulfonyl-3-propylthiourea is CCCNC(=S)NS(=O)(=O)c1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)sulfonyl-3-propylthiourea?
The InChIKey is GKVNKCWDRPFNMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2O2S2/c1-2-6-12-10(16)13-17(14,15)9-5-3-4-8(11)7-9/h3-5,7H,2,6H2,1H3,(H2,12,13,16).
What are the key properties of 1-(3-chlorophenyl)sulfonyl-3-propylthiourea?
1-(3-chlorophenyl)sulfonyl-3-propylthiourea has a molecular weight of 292.81 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)sulfonyl-3-propylthiourea is sourced from PubChem (CID 119088818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).