1-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]-3-(1-propan-2-yltriazol-4-yl)urea

C12H18N6OS2 — CID 118766097

IUPAC1-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]-3-(1-propan-2-yltriazol-4-yl)urea
SMILESCSCc1nc(CNC(=O)Nc2cn(C(C)C)nn2)cs1
InChIInChI=1S/C12H18N6OS2/c1-8(2)18-5-10(16-17-18)15-12(19)13-4-9-6-21-11(14-9)7-20-3/h5-6,8H,4,7H2,1-3H3,(H2,13,15,19)
InChIKeyFSCRRUDOKWMHEP-UHFFFAOYSA-N
MW326.45 g/mol
LogP2.50
Rot. Bonds6

About 1-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]-3-(1-propan-2-yltriazol-4-yl)urea

1-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]-3-(1-propan-2-yltriazol-4-yl)urea (PubChem CID 118766097) has the molecular formula C12H18N6OS2 and a molecular weight of 326.45 g/mol. Its IUPAC name is 1-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]-3-(1-propan-2-yltriazol-4-yl)urea.

Molecular Properties

Compound Name1-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]-3-(1-propan-2-yltriazol-4-yl)urea
PubChem CID118766097
Molecular FormulaC12H18N6OS2
Molecular Weight326.45 g/mol
Exact Mass326.10
IUPAC Name1-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]-3-(1-propan-2-yltriazol-4-yl)urea
SMILESCSCc1nc(CNC(=O)Nc2cn(C(C)C)nn2)cs1
InChIInChI=1S/C12H18N6OS2/c1-8(2)18-5-10(16-17-18)15-12(19)13-4-9-6-21-11(14-9)7-20-3/h5-6,8H,4,7H2,1-3H3,(H2,13,15,19)
InChIKeyFSCRRUDOKWMHEP-UHFFFAOYSA-N
XLogP2.50
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.45
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-(6-methyl-1,3-benzodioxol-5-yl)-3-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]urea
CID 72931092
N-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]-2-oxo-6-propan-2-yl-1H-pyridine-3-carboxamide
CID 74246698
1-[2-[[(1R)-cyclohex-3-en-1-yl]methyl]pyrazol-3-yl]-3-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]urea
CID 125176833
1-(4-methylphenyl)-3-[2-[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]ethyl]urea
CID 72887007
1-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-3-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]urea
CID 125444687
1-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-3-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]urea
CID 118786049
2-(dimethylamino)-2-(2-methylphenyl)-N-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]acetamide
CID 72859862
1-[2-[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea
CID 72893102
5-methyl-N-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]-1,3,4-oxadiazol-2-amine
CID 72874778
N-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
CID 74244576
3-(2-methyl-6-oxo-1-pyridinyl)-N-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]propanamide
CID 74235486
5-methyl-N-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide
CID 74245673

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]-3-(1-propan-2-yltriazol-4-yl)urea?
The IUPAC name of 1-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]-3-(1-propan-2-yltriazol-4-yl)urea (CID 118766097) is 1-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]-3-(1-propan-2-yltriazol-4-yl)urea.
What is the SMILES notation for 1-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]-3-(1-propan-2-yltriazol-4-yl)urea?
The canonical SMILES for 1-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]-3-(1-propan-2-yltriazol-4-yl)urea is CSCc1nc(CNC(=O)Nc2cn(C(C)C)nn2)cs1.
What is the InChIKey of 1-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]-3-(1-propan-2-yltriazol-4-yl)urea?
The InChIKey is FSCRRUDOKWMHEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6OS2/c1-8(2)18-5-10(16-17-18)15-12(19)13-4-9-6-21-11(14-9)7-20-3/h5-6,8H,4,7H2,1-3H3,(H2,13,15,19).
What are the key properties of 1-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]-3-(1-propan-2-yltriazol-4-yl)urea?
1-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]-3-(1-propan-2-yltriazol-4-yl)urea has a molecular weight of 326.45 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]-3-(1-propan-2-yltriazol-4-yl)urea is sourced from PubChem (CID 118766097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).