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

C10H11F2N5OS2 — CID 95313114

IUPAC1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]urea
SMILESCc1csc([C@H](C)NC(=O)Nc2nnc(C(F)F)s2)n1
InChIInChI=1S/C10H11F2N5OS2/c1-4-3-19-7(13-4)5(2)14-9(18)15-10-17-16-8(20-10)6(11)12/h3,5-6H,1-2H3,(H2,14,15,17,18)/t5-/m0/s1
InChIKeyOQWCZHHFPXQQGT-YFKPBYRVSA-N
MW319.36 g/mol
LogP3.12
Rot. Bonds4

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

1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]urea (PubChem CID 95313114) has the molecular formula C10H11F2N5OS2 and a molecular weight of 319.36 g/mol. Its IUPAC name is 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]urea.

Molecular Properties

Compound Name1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]urea
PubChem CID95313114
Molecular FormulaC10H11F2N5OS2
Molecular Weight319.36 g/mol
Exact Mass319.04
IUPAC Name1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]urea
SMILESCc1csc([C@H](C)NC(=O)Nc2nnc(C(F)F)s2)n1
InChIInChI=1S/C10H11F2N5OS2/c1-4-3-19-7(13-4)5(2)14-9(18)15-10-17-16-8(20-10)6(11)12/h3,5-6H,1-2H3,(H2,14,15,17,18)/t5-/m0/s1
InChIKeyOQWCZHHFPXQQGT-YFKPBYRVSA-N
XLogP3.12
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]urea?
The IUPAC name of 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]urea (CID 95313114) is 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]urea.
What is the SMILES notation for 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]urea?
The canonical SMILES for 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]urea is Cc1csc([C@H](C)NC(=O)Nc2nnc(C(F)F)s2)n1.
What is the InChIKey of 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]urea?
The InChIKey is OQWCZHHFPXQQGT-YFKPBYRVSA-N. The full InChI is InChI=1S/C10H11F2N5OS2/c1-4-3-19-7(13-4)5(2)14-9(18)15-10-17-16-8(20-10)6(11)12/h3,5-6H,1-2H3,(H2,14,15,17,18)/t5-/m0/s1.
What are the key properties of 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]urea?
1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]urea has a molecular weight of 319.36 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]urea is sourced from PubChem (CID 95313114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).