1-[2-(3-chlorophenyl)-2-hydroxyethyl]-3-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)urea

C14H15ClN4O2S2 — CID 42960871

IUPAC1-[2-(3-chlorophenyl)-2-hydroxyethyl]-3-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)urea
SMILESC=CCSc1nnc(NC(=O)NCC(O)c2cccc(Cl)c2)s1
InChIInChI=1S/C14H15ClN4O2S2/c1-2-6-22-14-19-18-13(23-14)17-12(21)16-8-11(20)9-4-3-5-10(15)7-9/h2-5,7,11,20H,1,6,8H2,(H2,16,17,18,21)
InChIKeyDZPXZGXGJBZLOQ-UHFFFAOYSA-N
MW370.89 g/mol
LogP3.32
Rot. Bonds7

About 1-[2-(3-chlorophenyl)-2-hydroxyethyl]-3-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)urea

1-[2-(3-chlorophenyl)-2-hydroxyethyl]-3-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)urea (PubChem CID 42960871) has the molecular formula C14H15ClN4O2S2 and a molecular weight of 370.89 g/mol. Its IUPAC name is 1-[2-(3-chlorophenyl)-2-hydroxyethyl]-3-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)urea.

Molecular Properties

Compound Name1-[2-(3-chlorophenyl)-2-hydroxyethyl]-3-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)urea
PubChem CID42960871
Molecular FormulaC14H15ClN4O2S2
Molecular Weight370.89 g/mol
Exact Mass370.03
IUPAC Name1-[2-(3-chlorophenyl)-2-hydroxyethyl]-3-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)urea
SMILESC=CCSc1nnc(NC(=O)NCC(O)c2cccc(Cl)c2)s1
InChIInChI=1S/C14H15ClN4O2S2/c1-2-6-22-14-19-18-13(23-14)17-12(21)16-8-11(20)9-4-3-5-10(15)7-9/h2-5,7,11,20H,1,6,8H2,(H2,16,17,18,21)
InChIKeyDZPXZGXGJBZLOQ-UHFFFAOYSA-N
XLogP3.32
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.89
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-amino-1,3,4-thiadiazol-2-yl)thio]-N-(2-hydroxy-2-phenylethyl)acetamide
CID 46992494
1-[2-(2-Fluorophenyl)-2-hydroxyethyl]-3-(1,3,4-thiadiazol-2-yl)urea
CID 45820074
1-[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]-3-(1,3,4-thiadiazol-2-yl)urea
CID 94024662
1-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]-3-(1,3,4-thiadiazol-2-yl)urea
CID 94024663
1-[2-(4-Chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(5-ethyl-1,3,4-thiadiazol-2-yl)urea
CID 109891985
1-[2-(4-Chlorophenyl)-2-hydroxyethyl]-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]urea
CID 110906312
1-[2-(2-Chlorophenyl)-2-hydroxyethyl]-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]urea
CID 111453262
1-[2-(3-Chlorophenyl)-2-hydroxyethyl]-3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)urea
CID 45820927
1-[2-(3-Chlorophenyl)-2-hydroxyethyl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea
CID 45821057
N-[5-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3-chlorophenyl)-2-hydroxyacetamide
CID 141501206
1-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-3-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)urea
CID 40163116
1-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-3-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)urea
CID 40163117

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenyl)-2-hydroxyethyl]-3-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)urea?
The IUPAC name of 1-[2-(3-chlorophenyl)-2-hydroxyethyl]-3-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)urea (CID 42960871) is 1-[2-(3-chlorophenyl)-2-hydroxyethyl]-3-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)urea.
What is the SMILES notation for 1-[2-(3-chlorophenyl)-2-hydroxyethyl]-3-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)urea?
The canonical SMILES for 1-[2-(3-chlorophenyl)-2-hydroxyethyl]-3-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)urea is C=CCSc1nnc(NC(=O)NCC(O)c2cccc(Cl)c2)s1.
What is the InChIKey of 1-[2-(3-chlorophenyl)-2-hydroxyethyl]-3-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)urea?
The InChIKey is DZPXZGXGJBZLOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4O2S2/c1-2-6-22-14-19-18-13(23-14)17-12(21)16-8-11(20)9-4-3-5-10(15)7-9/h2-5,7,11,20H,1,6,8H2,(H2,16,17,18,21).
What are the key properties of 1-[2-(3-chlorophenyl)-2-hydroxyethyl]-3-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)urea?
1-[2-(3-chlorophenyl)-2-hydroxyethyl]-3-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)urea has a molecular weight of 370.89 g/mol, XLogP of 3.32, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chlorophenyl)-2-hydroxyethyl]-3-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)urea is sourced from PubChem (CID 42960871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).