1-[2-[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea

C13H16F3N5OS2 — CID 72893102

IUPAC1-[2-[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea
SMILESCSCc1nc(CCNC(=O)Nc2cnn(CC(F)(F)F)c2)cs1
InChIInChI=1S/C13H16F3N5OS2/c1-23-7-11-19-9(6-24-11)2-3-17-12(22)20-10-4-18-21(5-10)8-13(14,15)16/h4-6H,2-3,7-8H2,1H3,(H2,17,20,22)
InChIKeySJRBODNFIWFAGJ-UHFFFAOYSA-N
MW379.43 g/mol
LogP3.13
Rot. Bonds7

About 1-[2-[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea

1-[2-[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea (PubChem CID 72893102) has the molecular formula C13H16F3N5OS2 and a molecular weight of 379.43 g/mol. Its IUPAC name is 1-[2-[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea.

Molecular Properties

Compound Name1-[2-[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea
PubChem CID72893102
Molecular FormulaC13H16F3N5OS2
Molecular Weight379.43 g/mol
Exact Mass379.07
IUPAC Name1-[2-[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea
SMILESCSCc1nc(CCNC(=O)Nc2cnn(CC(F)(F)F)c2)cs1
InChIInChI=1S/C13H16F3N5OS2/c1-23-7-11-19-9(6-24-11)2-3-17-12(22)20-10-4-18-21(5-10)8-13(14,15)16/h4-6H,2-3,7-8H2,1H3,(H2,17,20,22)
InChIKeySJRBODNFIWFAGJ-UHFFFAOYSA-N
XLogP3.13
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.43
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-methylphenyl)-3-[2-[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]ethyl]urea
CID 72887007
3,3-dimethyl-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]butanamide
CID 95741403
1-(2-amino-2-oxoethyl)-N-[2-[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]ethyl]piperidine-4-carboxamide
CID 70742352
2-methyl-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]butanamide
CID 110278355
3-(1-methylpyrazol-4-yl)-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanamide
CID 95741142
1-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]-3-(1-propan-2-yltriazol-4-yl)urea
CID 118766097
2-[4-(4,4,4-trifluorobutylcarbamoylamino)pyrazol-1-yl]acetic acid
CID 115521189
1-[2-(2-pyrazol-1-yl-1,3-thiazol-4-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 90572245
2-(2-methoxyethylamino)-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetamide
CID 119796081
2-amino-3-methyl-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pentanamide
CID 119796075
2-methyl-3-(methylamino)-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanamide;hydrochloride
CID 119796068
1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]urea
CID 56823507

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea?
The IUPAC name of 1-[2-[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea (CID 72893102) is 1-[2-[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea.
What is the SMILES notation for 1-[2-[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea?
The canonical SMILES for 1-[2-[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea is CSCc1nc(CCNC(=O)Nc2cnn(CC(F)(F)F)c2)cs1.
What is the InChIKey of 1-[2-[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea?
The InChIKey is SJRBODNFIWFAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N5OS2/c1-23-7-11-19-9(6-24-11)2-3-17-12(22)20-10-4-18-21(5-10)8-13(14,15)16/h4-6H,2-3,7-8H2,1H3,(H2,17,20,22).
What are the key properties of 1-[2-[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea?
1-[2-[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea has a molecular weight of 379.43 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea is sourced from PubChem (CID 72893102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).