1-[5-[bis(2-methylpropyl)amino]-1,3,4-thiadiazol-2-yl]-3-(3-chlorophenyl)urea

C17H24ClN5OS — CID 22510795

IUPAC1-[5-[bis(2-methylpropyl)amino]-1,3,4-thiadiazol-2-yl]-3-(3-chlorophenyl)urea
SMILESCC(C)CN(CC(C)C)c1nnc(NC(=O)Nc2cccc(Cl)c2)s1
InChIInChI=1S/C17H24ClN5OS/c1-11(2)9-23(10-12(3)4)17-22-21-16(25-17)20-15(24)19-14-7-5-6-13(18)8-14/h5-8,11-12H,9-10H2,1-4H3,(H2,19,20,21,24)
InChIKeyJDXYQZBXLHFQPM-UHFFFAOYSA-N
MW381.93 g/mol
LogP4.95
Rot. Bonds7

About 1-[5-[bis(2-methylpropyl)amino]-1,3,4-thiadiazol-2-yl]-3-(3-chlorophenyl)urea

1-[5-[bis(2-methylpropyl)amino]-1,3,4-thiadiazol-2-yl]-3-(3-chlorophenyl)urea (PubChem CID 22510795) has the molecular formula C17H24ClN5OS and a molecular weight of 381.93 g/mol. Its IUPAC name is 1-[5-[bis(2-methylpropyl)amino]-1,3,4-thiadiazol-2-yl]-3-(3-chlorophenyl)urea.

Molecular Properties

Compound Name1-[5-[bis(2-methylpropyl)amino]-1,3,4-thiadiazol-2-yl]-3-(3-chlorophenyl)urea
PubChem CID22510795
Molecular FormulaC17H24ClN5OS
Molecular Weight381.93 g/mol
Exact Mass381.14
IUPAC Name1-[5-[bis(2-methylpropyl)amino]-1,3,4-thiadiazol-2-yl]-3-(3-chlorophenyl)urea
SMILESCC(C)CN(CC(C)C)c1nnc(NC(=O)Nc2cccc(Cl)c2)s1
InChIInChI=1S/C17H24ClN5OS/c1-11(2)9-23(10-12(3)4)17-22-21-16(25-17)20-15(24)19-14-7-5-6-13(18)8-14/h5-8,11-12H,9-10H2,1-4H3,(H2,19,20,21,24)
InChIKeyJDXYQZBXLHFQPM-UHFFFAOYSA-N
XLogP4.95
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.93
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-[bis(2-methylpropyl)amino]-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethylphenyl)urea
CID 22510787
1-(3-chlorophenyl)-3-(5-undecyl-1,3,4-thiadiazol-2-yl)urea
CID 3849762
1-[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]-3-(3-chlorophenyl)urea
CID 15993448
1-(3-chlorophenyl)-3-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]urea
CID 741055
1-[5-[(4-chloro-2-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(3-chlorophenyl)urea
CID 1420043
1-(3-chlorophenyl)-3-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)urea
CID 734405
1-(3-chlorophenyl)-3-[5-[(3,4-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea
CID 1367498
1-(1,3-benzothiazol-2-yl)-3-(3-chlorophenyl)urea
CID 834850
1-(3-chlorophenyl)-3-[(1-methyltetrazol-5-yl)methyl]urea
CID 110874649
1-(3-chlorophenyl)-3-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]urea
CID 19187582
1-(3-chlorophenyl)-3-[4-(1-hydroxyethyl)phenyl]urea
CID 60723574
1-[(2R)-butan-2-yl]-3-(3-chlorophenyl)urea
CID 1376673

Frequently Asked Questions

What is the IUPAC name of 1-[5-[bis(2-methylpropyl)amino]-1,3,4-thiadiazol-2-yl]-3-(3-chlorophenyl)urea?
The IUPAC name of 1-[5-[bis(2-methylpropyl)amino]-1,3,4-thiadiazol-2-yl]-3-(3-chlorophenyl)urea (CID 22510795) is 1-[5-[bis(2-methylpropyl)amino]-1,3,4-thiadiazol-2-yl]-3-(3-chlorophenyl)urea.
What is the SMILES notation for 1-[5-[bis(2-methylpropyl)amino]-1,3,4-thiadiazol-2-yl]-3-(3-chlorophenyl)urea?
The canonical SMILES for 1-[5-[bis(2-methylpropyl)amino]-1,3,4-thiadiazol-2-yl]-3-(3-chlorophenyl)urea is CC(C)CN(CC(C)C)c1nnc(NC(=O)Nc2cccc(Cl)c2)s1.
What is the InChIKey of 1-[5-[bis(2-methylpropyl)amino]-1,3,4-thiadiazol-2-yl]-3-(3-chlorophenyl)urea?
The InChIKey is JDXYQZBXLHFQPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN5OS/c1-11(2)9-23(10-12(3)4)17-22-21-16(25-17)20-15(24)19-14-7-5-6-13(18)8-14/h5-8,11-12H,9-10H2,1-4H3,(H2,19,20,21,24).
What are the key properties of 1-[5-[bis(2-methylpropyl)amino]-1,3,4-thiadiazol-2-yl]-3-(3-chlorophenyl)urea?
1-[5-[bis(2-methylpropyl)amino]-1,3,4-thiadiazol-2-yl]-3-(3-chlorophenyl)urea has a molecular weight of 381.93 g/mol, XLogP of 4.95, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[bis(2-methylpropyl)amino]-1,3,4-thiadiazol-2-yl]-3-(3-chlorophenyl)urea is sourced from PubChem (CID 22510795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).