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

C19H29N5OS — CID 22509945

IUPAC1-[5-[bis(2-methylpropyl)amino]-1,3,4-thiadiazol-2-yl]-3-(2,3-dimethylphenyl)urea
SMILESCc1cccc(NC(=O)Nc2nnc(N(CC(C)C)CC(C)C)s2)c1C
InChIInChI=1S/C19H29N5OS/c1-12(2)10-24(11-13(3)4)19-23-22-18(26-19)21-17(25)20-16-9-7-8-14(5)15(16)6/h7-9,12-13H,10-11H2,1-6H3,(H2,20,21,22,25)
InChIKeyYAYWYXBRAMJMEH-UHFFFAOYSA-N
MW375.54 g/mol
LogP4.92
Rot. Bonds7

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

1-[5-[bis(2-methylpropyl)amino]-1,3,4-thiadiazol-2-yl]-3-(2,3-dimethylphenyl)urea (PubChem CID 22509945) has the molecular formula C19H29N5OS and a molecular weight of 375.54 g/mol. Its IUPAC name is 1-[5-[bis(2-methylpropyl)amino]-1,3,4-thiadiazol-2-yl]-3-(2,3-dimethylphenyl)urea.

Molecular Properties

Compound Name1-[5-[bis(2-methylpropyl)amino]-1,3,4-thiadiazol-2-yl]-3-(2,3-dimethylphenyl)urea
PubChem CID22509945
Molecular FormulaC19H29N5OS
Molecular Weight375.54 g/mol
Exact Mass375.21
IUPAC Name1-[5-[bis(2-methylpropyl)amino]-1,3,4-thiadiazol-2-yl]-3-(2,3-dimethylphenyl)urea
SMILESCc1cccc(NC(=O)Nc2nnc(N(CC(C)C)CC(C)C)s2)c1C
InChIInChI=1S/C19H29N5OS/c1-12(2)10-24(11-13(3)4)19-23-22-18(26-19)21-17(25)20-16-9-7-8-14(5)15(16)6/h7-9,12-13H,10-11H2,1-6H3,(H2,20,21,22,25)
InChIKeyYAYWYXBRAMJMEH-UHFFFAOYSA-N
XLogP4.92
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.54
LogP ≤ 54.92
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-[5-[benzyl(methyl)amino]-1,3,4-thiadiazol-2-yl]-3-(2,3-dimethylphenyl)urea
CID 22509855
1-[5-[bis(2-methylpropyl)amino]-1,3,4-thiadiazol-2-yl]-3-(3-chlorophenyl)urea
CID 22510795
1-[5-[bis(2-methylpropyl)amino]-1,3,4-thiadiazol-2-yl]-3-(3-fluoro-4-methylphenyl)urea
CID 22510800
1-(2,3-dimethylphenyl)-3-(3-methylbutyl)urea
CID 47192192
(2S)-2-(2,3-dimethylanilino)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
CID 8566315
1-[5-(dipropylamino)-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)urea
CID 22509881
2-[acetyl(2-methylpropyl)amino]-N-(2,3-dimethylphenyl)acetamide
CID 113158912
1-(2,3-dimethylphenyl)-3-(1-hydroxypropan-2-yl)urea
CID 110890295
1-(2,3-dimethylphenyl)-3-(2-propan-2-ylphenyl)urea
CID 108991425
N-(2,3-dimethylphenyl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 86919102
N-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-ethylbutanamide
CID 1470613

Frequently Asked Questions

What is the IUPAC name of 1-[5-[bis(2-methylpropyl)amino]-1,3,4-thiadiazol-2-yl]-3-(2,3-dimethylphenyl)urea?
The IUPAC name of 1-[5-[bis(2-methylpropyl)amino]-1,3,4-thiadiazol-2-yl]-3-(2,3-dimethylphenyl)urea (CID 22509945) is 1-[5-[bis(2-methylpropyl)amino]-1,3,4-thiadiazol-2-yl]-3-(2,3-dimethylphenyl)urea.
What is the SMILES notation for 1-[5-[bis(2-methylpropyl)amino]-1,3,4-thiadiazol-2-yl]-3-(2,3-dimethylphenyl)urea?
The canonical SMILES for 1-[5-[bis(2-methylpropyl)amino]-1,3,4-thiadiazol-2-yl]-3-(2,3-dimethylphenyl)urea is Cc1cccc(NC(=O)Nc2nnc(N(CC(C)C)CC(C)C)s2)c1C.
What is the InChIKey of 1-[5-[bis(2-methylpropyl)amino]-1,3,4-thiadiazol-2-yl]-3-(2,3-dimethylphenyl)urea?
The InChIKey is YAYWYXBRAMJMEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5OS/c1-12(2)10-24(11-13(3)4)19-23-22-18(26-19)21-17(25)20-16-9-7-8-14(5)15(16)6/h7-9,12-13H,10-11H2,1-6H3,(H2,20,21,22,25).
What are the key properties of 1-[5-[bis(2-methylpropyl)amino]-1,3,4-thiadiazol-2-yl]-3-(2,3-dimethylphenyl)urea?
1-[5-[bis(2-methylpropyl)amino]-1,3,4-thiadiazol-2-yl]-3-(2,3-dimethylphenyl)urea has a molecular weight of 375.54 g/mol, XLogP of 4.92, 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-(2,3-dimethylphenyl)urea is sourced from PubChem (CID 22509945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).