1-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]-3-methylurea

C13H10ClF3N4O2S — CID 2739729

IUPAC1-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]-3-methylurea
SMILESCNC(=O)NNC(=O)c1csc(-c2ccc(C(F)(F)F)cc2Cl)n1
InChIInChI=1S/C13H10ClF3N4O2S/c1-18-12(23)21-20-10(22)9-5-24-11(19-9)7-3-2-6(4-8(7)14)13(15,16)17/h2-5H,1H3,(H,20,22)(H2,18,21,23)
InChIKeyZCIPNALNANWOMC-UHFFFAOYSA-N
MW378.76 g/mol
LogP3.06
Rot. Bonds2

About 1-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]-3-methylurea

1-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]-3-methylurea (PubChem CID 2739729) has the molecular formula C13H10ClF3N4O2S and a molecular weight of 378.76 g/mol. Its IUPAC name is 1-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]-3-methylurea.

Molecular Properties

Compound Name1-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]-3-methylurea
PubChem CID2739729
Molecular FormulaC13H10ClF3N4O2S
Molecular Weight378.76 g/mol
Exact Mass378.02
IUPAC Name1-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]-3-methylurea
SMILESCNC(=O)NNC(=O)c1csc(-c2ccc(C(F)(F)F)cc2Cl)n1
InChIInChI=1S/C13H10ClF3N4O2S/c1-18-12(23)21-20-10(22)9-5-24-11(19-9)7-3-2-6(4-8(7)14)13(15,16)17/h2-5H,1H3,(H,20,22)(H2,18,21,23)
InChIKeyZCIPNALNANWOMC-UHFFFAOYSA-N
XLogP3.06
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.76
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]-3-methylurea?
The IUPAC name of 1-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]-3-methylurea (CID 2739729) is 1-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]-3-methylurea.
What is the SMILES notation for 1-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]-3-methylurea?
The canonical SMILES for 1-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]-3-methylurea is CNC(=O)NNC(=O)c1csc(-c2ccc(C(F)(F)F)cc2Cl)n1.
What is the InChIKey of 1-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]-3-methylurea?
The InChIKey is ZCIPNALNANWOMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF3N4O2S/c1-18-12(23)21-20-10(22)9-5-24-11(19-9)7-3-2-6(4-8(7)14)13(15,16)17/h2-5H,1H3,(H,20,22)(H2,18,21,23).
What are the key properties of 1-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]-3-methylurea?
1-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]-3-methylurea has a molecular weight of 378.76 g/mol, XLogP of 3.06, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]-3-methylurea is sourced from PubChem (CID 2739729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).