1-[5-[(2,4-dichlorophenyl)methylsulfanylmethyl]-1,3,4-thiadiazol-2-yl]-3-(4-fluorophenyl)urea

C17H13Cl2FN4OS2 — CID 2278464

IUPAC1-[5-[(2,4-dichlorophenyl)methylsulfanylmethyl]-1,3,4-thiadiazol-2-yl]-3-(4-fluorophenyl)urea
SMILESO=C(Nc1ccc(F)cc1)Nc1nnc(CSCc2ccc(Cl)cc2Cl)s1
InChIInChI=1S/C17H13Cl2FN4OS2/c18-11-2-1-10(14(19)7-11)8-26-9-15-23-24-17(27-15)22-16(25)21-13-5-3-12(20)4-6-13/h1-7H,8-9H2,(H2,21,22,24,25)
InChIKeyURLGXPGFCORHED-UHFFFAOYSA-N
MW443.36 g/mol
LogP6.06
Rot. Bonds6

About 1-[5-[(2,4-dichlorophenyl)methylsulfanylmethyl]-1,3,4-thiadiazol-2-yl]-3-(4-fluorophenyl)urea

1-[5-[(2,4-dichlorophenyl)methylsulfanylmethyl]-1,3,4-thiadiazol-2-yl]-3-(4-fluorophenyl)urea (PubChem CID 2278464) has the molecular formula C17H13Cl2FN4OS2 and a molecular weight of 443.36 g/mol. Its IUPAC name is 1-[5-[(2,4-dichlorophenyl)methylsulfanylmethyl]-1,3,4-thiadiazol-2-yl]-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[5-[(2,4-dichlorophenyl)methylsulfanylmethyl]-1,3,4-thiadiazol-2-yl]-3-(4-fluorophenyl)urea
PubChem CID2278464
Molecular FormulaC17H13Cl2FN4OS2
Molecular Weight443.36 g/mol
Exact Mass441.99
IUPAC Name1-[5-[(2,4-dichlorophenyl)methylsulfanylmethyl]-1,3,4-thiadiazol-2-yl]-3-(4-fluorophenyl)urea
SMILESO=C(Nc1ccc(F)cc1)Nc1nnc(CSCc2ccc(Cl)cc2Cl)s1
InChIInChI=1S/C17H13Cl2FN4OS2/c18-11-2-1-10(14(19)7-11)8-26-9-15-23-24-17(27-15)22-16(25)21-13-5-3-12(20)4-6-13/h1-7H,8-9H2,(H2,21,22,24,25)
InChIKeyURLGXPGFCORHED-UHFFFAOYSA-N
XLogP6.06
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.36
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-[(2,4-dichlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide
CID 2258431
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]urea
CID 154574349
N-[5-[(2,4-dichlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 711646
1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(2-fluorophenyl)urea
CID 1388441
2-[5-[(2,4-dichlorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]-N-(4-methylphenyl)acetamide
CID 2278160
1-(4-chlorophenyl)-3-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]urea
CID 744032
2-[5-[(4-fluorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]-N-(3-methylphenyl)acetamide
CID 1335326
N-[5-[(4-chlorophenyl)methylsulfanylmethyl]-1,3,4-thiadiazol-2-yl]-3-fluorobenzamide
CID 44616120
N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-fluorophenoxy)propanamide
CID 3327645
N-[5-[(4-chlorophenyl)sulfanylmethyl]-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide
CID 23966087
2-[5-[(4-chlorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]-N-(4-methoxyphenyl)acetamide
CID 2895875
N-[5-(2,4-dichlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(4-fluorophenyl)acetamide
CID 7096008

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(2,4-dichlorophenyl)methylsulfanylmethyl]-1,3,4-thiadiazol-2-yl]-3-(4-fluorophenyl)urea?
The IUPAC name of 1-[5-[(2,4-dichlorophenyl)methylsulfanylmethyl]-1,3,4-thiadiazol-2-yl]-3-(4-fluorophenyl)urea (CID 2278464) is 1-[5-[(2,4-dichlorophenyl)methylsulfanylmethyl]-1,3,4-thiadiazol-2-yl]-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-[5-[(2,4-dichlorophenyl)methylsulfanylmethyl]-1,3,4-thiadiazol-2-yl]-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-[5-[(2,4-dichlorophenyl)methylsulfanylmethyl]-1,3,4-thiadiazol-2-yl]-3-(4-fluorophenyl)urea is O=C(Nc1ccc(F)cc1)Nc1nnc(CSCc2ccc(Cl)cc2Cl)s1.
What is the InChIKey of 1-[5-[(2,4-dichlorophenyl)methylsulfanylmethyl]-1,3,4-thiadiazol-2-yl]-3-(4-fluorophenyl)urea?
The InChIKey is URLGXPGFCORHED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2FN4OS2/c18-11-2-1-10(14(19)7-11)8-26-9-15-23-24-17(27-15)22-16(25)21-13-5-3-12(20)4-6-13/h1-7H,8-9H2,(H2,21,22,24,25).
What are the key properties of 1-[5-[(2,4-dichlorophenyl)methylsulfanylmethyl]-1,3,4-thiadiazol-2-yl]-3-(4-fluorophenyl)urea?
1-[5-[(2,4-dichlorophenyl)methylsulfanylmethyl]-1,3,4-thiadiazol-2-yl]-3-(4-fluorophenyl)urea has a molecular weight of 443.36 g/mol, XLogP of 6.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(2,4-dichlorophenyl)methylsulfanylmethyl]-1,3,4-thiadiazol-2-yl]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 2278464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).