1-cyclopropyl-1-[(3-methylphenyl)methyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea

C15H15F3N4OS — CID 87009238

IUPAC1-cyclopropyl-1-[(3-methylphenyl)methyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
SMILESCc1cccc(CN(C(=O)Nc2nnc(C(F)(F)F)s2)C2CC2)c1
InChIInChI=1S/C15H15F3N4OS/c1-9-3-2-4-10(7-9)8-22(11-5-6-11)14(23)19-13-21-20-12(24-13)15(16,17)18/h2-4,7,11H,5-6,8H2,1H3,(H,19,21,23)
InChIKeyBEZNZJQUFZANPE-UHFFFAOYSA-N
MW356.37 g/mol
LogP4.06
Rot. Bonds4

About 1-cyclopropyl-1-[(3-methylphenyl)methyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea

1-cyclopropyl-1-[(3-methylphenyl)methyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea (PubChem CID 87009238) has the molecular formula C15H15F3N4OS and a molecular weight of 356.37 g/mol. Its IUPAC name is 1-cyclopropyl-1-[(3-methylphenyl)methyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-cyclopropyl-1-[(3-methylphenyl)methyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
PubChem CID87009238
Molecular FormulaC15H15F3N4OS
Molecular Weight356.37 g/mol
Exact Mass356.09
IUPAC Name1-cyclopropyl-1-[(3-methylphenyl)methyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
SMILESCc1cccc(CN(C(=O)Nc2nnc(C(F)(F)F)s2)C2CC2)c1
InChIInChI=1S/C15H15F3N4OS/c1-9-3-2-4-10(7-9)8-22(11-5-6-11)14(23)19-13-21-20-12(24-13)15(16,17)18/h2-4,7,11H,5-6,8H2,1H3,(H,19,21,23)
InChIKeyBEZNZJQUFZANPE-UHFFFAOYSA-N
XLogP4.06
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-cyclopropyl-3-(3,4-dimethoxyphenyl)-1-[(3-methylphenyl)methyl]urea
CID 87009003
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CID 86987326
(E)-4-[cyclopropyl-[(3-methylphenyl)methyl]amino]-4-oxobut-2-enoic acid
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CID 71634575
5-bromo-N-cyclopropyl-N-[(3-methylphenyl)methyl]pentanamide
CID 107909347
5-bromo-N-cyclopropyl-4-methyl-N-[(3-methylphenyl)methyl]thiophene-2-carboxamide
CID 79987448
1-(aminomethyl)-N-cyclopropyl-N-[(3-methylphenyl)methyl]cyclopropane-1-carboxamide
CID 115452811
benzyl N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamate
CID 119005534
1-benzyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)-1-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]urea
CID 10303397
1-[1-[1H-imidazol-5-yl-[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1-[(3-methylphenyl)methyl]-3-phenylurea
CID 90872210
N-(3,5-dimethylphenyl)-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanediamide
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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-1-[(3-methylphenyl)methyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-cyclopropyl-1-[(3-methylphenyl)methyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea (CID 87009238) is 1-cyclopropyl-1-[(3-methylphenyl)methyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1-cyclopropyl-1-[(3-methylphenyl)methyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-cyclopropyl-1-[(3-methylphenyl)methyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea is Cc1cccc(CN(C(=O)Nc2nnc(C(F)(F)F)s2)C2CC2)c1.
What is the InChIKey of 1-cyclopropyl-1-[(3-methylphenyl)methyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is BEZNZJQUFZANPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N4OS/c1-9-3-2-4-10(7-9)8-22(11-5-6-11)14(23)19-13-21-20-12(24-13)15(16,17)18/h2-4,7,11H,5-6,8H2,1H3,(H,19,21,23).
What are the key properties of 1-cyclopropyl-1-[(3-methylphenyl)methyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
1-cyclopropyl-1-[(3-methylphenyl)methyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 356.37 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-1-[(3-methylphenyl)methyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 87009238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).