1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]urea

C12H15F2N5OS2 — CID 56826996

IUPAC1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]urea
SMILESCC(C)(C)c1csc(CNC(=O)Nc2nnc(C(F)F)s2)n1
InChIInChI=1S/C12H15F2N5OS2/c1-12(2,3)6-5-21-7(16-6)4-15-10(20)17-11-19-18-9(22-11)8(13)14/h5,8H,4H2,1-3H3,(H2,15,17,19,20)
InChIKeyVOCDHPVOXRTHAZ-UHFFFAOYSA-N
MW347.42 g/mol
LogP3.55
Rot. Bonds4

About 1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]urea

1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]urea (PubChem CID 56826996) has the molecular formula C12H15F2N5OS2 and a molecular weight of 347.42 g/mol. Its IUPAC name is 1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]urea
PubChem CID56826996
Molecular FormulaC12H15F2N5OS2
Molecular Weight347.42 g/mol
Exact Mass347.07
IUPAC Name1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]urea
SMILESCC(C)(C)c1csc(CNC(=O)Nc2nnc(C(F)F)s2)n1
InChIInChI=1S/C12H15F2N5OS2/c1-12(2,3)6-5-21-7(16-6)4-15-10(20)17-11-19-18-9(22-11)8(13)14/h5,8H,4H2,1-3H3,(H2,15,17,19,20)
InChIKeyVOCDHPVOXRTHAZ-UHFFFAOYSA-N
XLogP3.55
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]urea (CID 56826996) is 1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]urea is CC(C)(C)c1csc(CNC(=O)Nc2nnc(C(F)F)s2)n1.
What is the InChIKey of 1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is VOCDHPVOXRTHAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2N5OS2/c1-12(2,3)6-5-21-7(16-6)4-15-10(20)17-11-19-18-9(22-11)8(13)14/h5,8H,4H2,1-3H3,(H2,15,17,19,20).
What are the key properties of 1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 347.42 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 56826996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).