1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)thiourea

C13H10ClF3N4S3 — CID 155554794

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)thiourea
SMILESC=CCSc1nnc(NC(=S)Nc2ccc(Cl)c(C(F)(F)F)c2)s1
InChIInChI=1S/C13H10ClF3N4S3/c1-2-5-23-12-21-20-11(24-12)19-10(22)18-7-3-4-9(14)8(6-7)13(15,16)17/h2-4,6H,1,5H2,(H2,18,19,20,22)
InChIKeyWQZPMGGHVBIMBY-UHFFFAOYSA-N
MW410.90 g/mol
LogP5.30
Rot. Bonds5

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)thiourea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)thiourea (PubChem CID 155554794) has the molecular formula C13H10ClF3N4S3 and a molecular weight of 410.90 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)thiourea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)thiourea
PubChem CID155554794
Molecular FormulaC13H10ClF3N4S3
Molecular Weight410.90 g/mol
Exact Mass409.97
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)thiourea
SMILESC=CCSc1nnc(NC(=S)Nc2ccc(Cl)c(C(F)(F)F)c2)s1
InChIInChI=1S/C13H10ClF3N4S3/c1-2-5-23-12-21-20-11(24-12)19-10(22)18-7-3-4-9(14)8(6-7)13(15,16)17/h2-4,6H,1,5H2,(H2,18,19,20,22)
InChIKeyWQZPMGGHVBIMBY-UHFFFAOYSA-N
XLogP5.30
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.90
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)thiourea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)thiourea (CID 155554794) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)thiourea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)thiourea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)thiourea is C=CCSc1nnc(NC(=S)Nc2ccc(Cl)c(C(F)(F)F)c2)s1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)thiourea?
The InChIKey is WQZPMGGHVBIMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF3N4S3/c1-2-5-23-12-21-20-11(24-12)19-10(22)18-7-3-4-9(14)8(6-7)13(15,16)17/h2-4,6H,1,5H2,(H2,18,19,20,22).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)thiourea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)thiourea has a molecular weight of 410.90 g/mol, XLogP of 5.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)thiourea is sourced from PubChem (CID 155554794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).