1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-(3-hydroxy-2,2,4-trimethylpentyl)urea

C12H20F2N4O2S — CID 109389015

IUPAC1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-(3-hydroxy-2,2,4-trimethylpentyl)urea
SMILESCC(C)C(O)C(C)(C)CNC(=O)Nc1nnc(C(F)F)s1
InChIInChI=1S/C12H20F2N4O2S/c1-6(2)7(19)12(3,4)5-15-10(20)16-11-18-17-9(21-11)8(13)14/h6-8,19H,5H2,1-4H3,(H2,15,16,18,20)
InChIKeySXZAESMHTMBSBX-UHFFFAOYSA-N
MW322.38 g/mol
LogP2.64
Rot. Bonds6

About 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-(3-hydroxy-2,2,4-trimethylpentyl)urea

1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-(3-hydroxy-2,2,4-trimethylpentyl)urea (PubChem CID 109389015) has the molecular formula C12H20F2N4O2S and a molecular weight of 322.38 g/mol. Its IUPAC name is 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-(3-hydroxy-2,2,4-trimethylpentyl)urea.

Molecular Properties

Compound Name1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-(3-hydroxy-2,2,4-trimethylpentyl)urea
PubChem CID109389015
Molecular FormulaC12H20F2N4O2S
Molecular Weight322.38 g/mol
Exact Mass322.13
IUPAC Name1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-(3-hydroxy-2,2,4-trimethylpentyl)urea
SMILESCC(C)C(O)C(C)(C)CNC(=O)Nc1nnc(C(F)F)s1
InChIInChI=1S/C12H20F2N4O2S/c1-6(2)7(19)12(3,4)5-15-10(20)16-11-18-17-9(21-11)8(13)14/h6-8,19H,5H2,1-4H3,(H2,15,16,18,20)
InChIKeySXZAESMHTMBSBX-UHFFFAOYSA-N
XLogP2.64
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-(3-hydroxy-2,2,4-trimethylpentyl)urea?
The IUPAC name of 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-(3-hydroxy-2,2,4-trimethylpentyl)urea (CID 109389015) is 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-(3-hydroxy-2,2,4-trimethylpentyl)urea.
What is the SMILES notation for 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-(3-hydroxy-2,2,4-trimethylpentyl)urea?
The canonical SMILES for 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-(3-hydroxy-2,2,4-trimethylpentyl)urea is CC(C)C(O)C(C)(C)CNC(=O)Nc1nnc(C(F)F)s1.
What is the InChIKey of 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-(3-hydroxy-2,2,4-trimethylpentyl)urea?
The InChIKey is SXZAESMHTMBSBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F2N4O2S/c1-6(2)7(19)12(3,4)5-15-10(20)16-11-18-17-9(21-11)8(13)14/h6-8,19H,5H2,1-4H3,(H2,15,16,18,20).
What are the key properties of 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-(3-hydroxy-2,2,4-trimethylpentyl)urea?
1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-(3-hydroxy-2,2,4-trimethylpentyl)urea has a molecular weight of 322.38 g/mol, XLogP of 2.64, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-(3-hydroxy-2,2,4-trimethylpentyl)urea is sourced from PubChem (CID 109389015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).