1-(4-chlorophenyl)-3-[5-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea

C15H19ClN5OS2+ — CID 7587518

IUPAC1-(4-chlorophenyl)-3-[5-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea
SMILESO=C(Nc1ccc(Cl)cc1)Nc1nnc(SCC[NH+]2CCCC2)s1
InChIInChI=1S/C15H18ClN5OS2/c16-11-3-5-12(6-4-11)17-13(22)18-14-19-20-15(24-14)23-10-9-21-7-1-2-8-21/h3-6H,1-2,7-10H2,(H2,17,18,19,22)/p+1
InChIKeyMWNGHBPNPVUPRH-UHFFFAOYSA-O
MW384.94 g/mol
LogP2.61
Rot. Bonds6

About 1-(4-chlorophenyl)-3-[5-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea

1-(4-chlorophenyl)-3-[5-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea (PubChem CID 7587518) has the molecular formula C15H19ClN5OS2+ and a molecular weight of 384.94 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[5-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[5-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea
PubChem CID7587518
Molecular FormulaC15H19ClN5OS2+
Molecular Weight384.94 g/mol
Exact Mass384.07
IUPAC Name1-(4-chlorophenyl)-3-[5-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea
SMILESO=C(Nc1ccc(Cl)cc1)Nc1nnc(SCC[NH+]2CCCC2)s1
InChIInChI=1S/C15H18ClN5OS2/c16-11-3-5-12(6-4-11)17-13(22)18-14-19-20-15(24-14)23-10-9-21-7-1-2-8-21/h3-6H,1-2,7-10H2,(H2,17,18,19,22)/p+1
InChIKeyMWNGHBPNPVUPRH-UHFFFAOYSA-O
XLogP2.61
TPSA71.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.94
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Analyze 1-(4-chlorophenyl)-3-[5-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-chlorophenyl)-3-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea
CID 7587491
1-(4-chlorophenyl)-3-[5-(1,3-dioxolan-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea
CID 7587568
methyl 2-[[5-[(4-chlorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 7587522
1-(3,4-dichlorophenyl)-3-[5-(2-hydroxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea
CID 7587689
1-(3,4-dichlorophenyl)-3-[5-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]urea
CID 41017476
(2R)-2-[[5-[(4-chlorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate
CID 7587542
2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-chlorophenyl)acetamide
CID 7385409
1-(4-chlorophenyl)-3-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)urea
CID 22509963
1-(4-chlorophenyl)-3-(5-cyclopentyl-1,3,4-thiadiazol-2-yl)urea
CID 808855
N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-chlorophenyl)acetamide
CID 19114647
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea
CID 154574349
1-(3,4-dichlorophenyl)-3-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)urea
CID 41017460

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[5-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[5-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea (CID 7587518) is 1-(4-chlorophenyl)-3-[5-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[5-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[5-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea is O=C(Nc1ccc(Cl)cc1)Nc1nnc(SCC[NH+]2CCCC2)s1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[5-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is MWNGHBPNPVUPRH-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H18ClN5OS2/c16-11-3-5-12(6-4-11)17-13(22)18-14-19-20-15(24-14)23-10-9-21-7-1-2-8-21/h3-6H,1-2,7-10H2,(H2,17,18,19,22)/p+1.
What are the key properties of 1-(4-chlorophenyl)-3-[5-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea?
1-(4-chlorophenyl)-3-[5-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 384.94 g/mol, XLogP of 2.61, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[5-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 7587518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).