1-[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]-3-(3-chlorophenyl)urea

C19H19ClN4OS — CID 15993448

IUPAC1-[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]-3-(3-chlorophenyl)urea
SMILESCC(C)(C)c1ccc(-c2nnc(NC(=O)Nc3cccc(Cl)c3)s2)cc1
InChIInChI=1S/C19H19ClN4OS/c1-19(2,3)13-9-7-12(8-10-13)16-23-24-18(26-16)22-17(25)21-15-6-4-5-14(20)11-15/h4-11H,1-3H3,(H2,21,22,24,25)
InChIKeyMUKZUSVOOGFDKM-UHFFFAOYSA-N
MW386.91 g/mol
LogP5.80
Rot. Bonds3

About 1-[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]-3-(3-chlorophenyl)urea

1-[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]-3-(3-chlorophenyl)urea (PubChem CID 15993448) has the molecular formula C19H19ClN4OS and a molecular weight of 386.91 g/mol. Its IUPAC name is 1-[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]-3-(3-chlorophenyl)urea.

Molecular Properties

Compound Name1-[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]-3-(3-chlorophenyl)urea
PubChem CID15993448
Molecular FormulaC19H19ClN4OS
Molecular Weight386.91 g/mol
Exact Mass386.10
IUPAC Name1-[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]-3-(3-chlorophenyl)urea
SMILESCC(C)(C)c1ccc(-c2nnc(NC(=O)Nc3cccc(Cl)c3)s2)cc1
InChIInChI=1S/C19H19ClN4OS/c1-19(2,3)13-9-7-12(8-10-13)16-23-24-18(26-16)22-17(25)21-15-6-4-5-14(20)11-15/h4-11H,1-3H3,(H2,21,22,24,25)
InChIKeyMUKZUSVOOGFDKM-UHFFFAOYSA-N
XLogP5.80
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.91
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-chlorophenyl)-3-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]urea
CID 741055
1-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)urea
CID 881128
1-(3-propylphenyl)-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea
CID 166962975
(2S,3R)-2-[(3-chlorophenyl)carbamoylamino]-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide
CID 93101330
N-[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]-2,2,2-trifluoroacetamide
CID 945350
1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(3-chlorophenyl)urea
CID 46381124
1-(3-chlorophenyl)-3-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]urea
CID 1185920
1-(3-chlorophenyl)-3-(5-undecyl-1,3,4-thiadiazol-2-yl)urea
CID 3849762
1-[5-[bis(2-methylpropyl)amino]-1,3,4-thiadiazol-2-yl]-3-(3-chlorophenyl)urea
CID 22510795
1-(3,4-dimethylphenyl)-3-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]urea
CID 931488
1-(3-chlorophenyl)-3-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)urea
CID 734405
1-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]urea
CID 166962966

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]-3-(3-chlorophenyl)urea?
The IUPAC name of 1-[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]-3-(3-chlorophenyl)urea (CID 15993448) is 1-[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]-3-(3-chlorophenyl)urea.
What is the SMILES notation for 1-[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]-3-(3-chlorophenyl)urea?
The canonical SMILES for 1-[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]-3-(3-chlorophenyl)urea is CC(C)(C)c1ccc(-c2nnc(NC(=O)Nc3cccc(Cl)c3)s2)cc1.
What is the InChIKey of 1-[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]-3-(3-chlorophenyl)urea?
The InChIKey is MUKZUSVOOGFDKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4OS/c1-19(2,3)13-9-7-12(8-10-13)16-23-24-18(26-16)22-17(25)21-15-6-4-5-14(20)11-15/h4-11H,1-3H3,(H2,21,22,24,25).
What are the key properties of 1-[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]-3-(3-chlorophenyl)urea?
1-[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]-3-(3-chlorophenyl)urea has a molecular weight of 386.91 g/mol, XLogP of 5.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]-3-(3-chlorophenyl)urea is sourced from PubChem (CID 15993448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).