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

C10H10F3N5OS2 — CID 86856057

IUPAC1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
SMILESCc1nc(CN(C)C(=O)Nc2nnc(C(F)(F)F)s2)cs1
InChIInChI=1S/C10H10F3N5OS2/c1-5-14-6(4-20-5)3-18(2)9(19)15-8-17-16-7(21-8)10(11,12)13/h4H,3H2,1-2H3,(H,15,17,19)
InChIKeyPRAUFJCCGAEDLG-UHFFFAOYSA-N
MW337.35 g/mol
LogP2.99
Rot. Bonds3

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

1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea (PubChem CID 86856057) has the molecular formula C10H10F3N5OS2 and a molecular weight of 337.35 g/mol. Its IUPAC name is 1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
PubChem CID86856057
Molecular FormulaC10H10F3N5OS2
Molecular Weight337.35 g/mol
Exact Mass337.03
IUPAC Name1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
SMILESCc1nc(CN(C)C(=O)Nc2nnc(C(F)(F)F)s2)cs1
InChIInChI=1S/C10H10F3N5OS2/c1-5-14-6(4-20-5)3-18(2)9(19)15-8-17-16-7(21-8)10(11,12)13/h4H,3H2,1-2H3,(H,15,17,19)
InChIKeyPRAUFJCCGAEDLG-UHFFFAOYSA-N
XLogP2.99
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea (CID 86856057) is 1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea is Cc1nc(CN(C)C(=O)Nc2nnc(C(F)(F)F)s2)cs1.
What is the InChIKey of 1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is PRAUFJCCGAEDLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3N5OS2/c1-5-14-6(4-20-5)3-18(2)9(19)15-8-17-16-7(21-8)10(11,12)13/h4H,3H2,1-2H3,(H,15,17,19).
What are the key properties of 1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 337.35 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 86856057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).