1-cyclopropyl-1-(pyridin-4-ylmethyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]urea

C14H13F3N4OS — CID 78874979

IUPAC1-cyclopropyl-1-(pyridin-4-ylmethyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]urea
SMILESO=C(Nc1nc(C(F)(F)F)cs1)N(Cc1ccncc1)C1CC1
InChIInChI=1S/C14H13F3N4OS/c15-14(16,17)11-8-23-12(19-11)20-13(22)21(10-1-2-10)7-9-3-5-18-6-4-9/h3-6,8,10H,1-2,7H2,(H,19,20,22)
InChIKeyKYNHRRZGXQDQGD-UHFFFAOYSA-N
MW342.35 g/mol
LogP3.75
Rot. Bonds4

About 1-cyclopropyl-1-(pyridin-4-ylmethyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]urea

1-cyclopropyl-1-(pyridin-4-ylmethyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]urea (PubChem CID 78874979) has the molecular formula C14H13F3N4OS and a molecular weight of 342.35 g/mol. Its IUPAC name is 1-cyclopropyl-1-(pyridin-4-ylmethyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-cyclopropyl-1-(pyridin-4-ylmethyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]urea
PubChem CID78874979
Molecular FormulaC14H13F3N4OS
Molecular Weight342.35 g/mol
Exact Mass342.08
IUPAC Name1-cyclopropyl-1-(pyridin-4-ylmethyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]urea
SMILESO=C(Nc1nc(C(F)(F)F)cs1)N(Cc1ccncc1)C1CC1
InChIInChI=1S/C14H13F3N4OS/c15-14(16,17)11-8-23-12(19-11)20-13(22)21(10-1-2-10)7-9-3-5-18-6-4-9/h3-6,8,10H,1-2,7H2,(H,19,20,22)
InChIKeyKYNHRRZGXQDQGD-UHFFFAOYSA-N
XLogP3.75
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-1-(pyridin-4-ylmethyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-cyclopropyl-1-(pyridin-4-ylmethyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]urea (CID 78874979) is 1-cyclopropyl-1-(pyridin-4-ylmethyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-cyclopropyl-1-(pyridin-4-ylmethyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-cyclopropyl-1-(pyridin-4-ylmethyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]urea is O=C(Nc1nc(C(F)(F)F)cs1)N(Cc1ccncc1)C1CC1.
What is the InChIKey of 1-cyclopropyl-1-(pyridin-4-ylmethyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]urea?
The InChIKey is KYNHRRZGXQDQGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N4OS/c15-14(16,17)11-8-23-12(19-11)20-13(22)21(10-1-2-10)7-9-3-5-18-6-4-9/h3-6,8,10H,1-2,7H2,(H,19,20,22).
What are the key properties of 1-cyclopropyl-1-(pyridin-4-ylmethyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]urea?
1-cyclopropyl-1-(pyridin-4-ylmethyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]urea has a molecular weight of 342.35 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-1-(pyridin-4-ylmethyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 78874979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).