1-[3-(4-methylpyrimidin-2-yl)sulfanylpropyl]-3-(1,3-thiazol-2-yl)urea

C12H15N5OS2 — CID 18584298

IUPAC1-[3-(4-methylpyrimidin-2-yl)sulfanylpropyl]-3-(1,3-thiazol-2-yl)urea
SMILESCc1ccnc(SCCCNC(=O)Nc2nccs2)n1
InChIInChI=1S/C12H15N5OS2/c1-9-3-5-14-11(16-9)19-7-2-4-13-10(18)17-12-15-6-8-20-12/h3,5-6,8H,2,4,7H2,1H3,(H2,13,15,17,18)
InChIKeyWMAPVRJWWCQKPC-UHFFFAOYSA-N
MW309.42 g/mol
LogP2.55
Rot. Bonds6

About 1-[3-(4-methylpyrimidin-2-yl)sulfanylpropyl]-3-(1,3-thiazol-2-yl)urea

1-[3-(4-methylpyrimidin-2-yl)sulfanylpropyl]-3-(1,3-thiazol-2-yl)urea (PubChem CID 18584298) has the molecular formula C12H15N5OS2 and a molecular weight of 309.42 g/mol. Its IUPAC name is 1-[3-(4-methylpyrimidin-2-yl)sulfanylpropyl]-3-(1,3-thiazol-2-yl)urea.

Molecular Properties

Compound Name1-[3-(4-methylpyrimidin-2-yl)sulfanylpropyl]-3-(1,3-thiazol-2-yl)urea
PubChem CID18584298
Molecular FormulaC12H15N5OS2
Molecular Weight309.42 g/mol
Exact Mass309.07
IUPAC Name1-[3-(4-methylpyrimidin-2-yl)sulfanylpropyl]-3-(1,3-thiazol-2-yl)urea
SMILESCc1ccnc(SCCCNC(=O)Nc2nccs2)n1
InChIInChI=1S/C12H15N5OS2/c1-9-3-5-14-11(16-9)19-7-2-4-13-10(18)17-12-15-6-8-20-12/h3,5-6,8H,2,4,7H2,1H3,(H2,13,15,17,18)
InChIKeyWMAPVRJWWCQKPC-UHFFFAOYSA-N
XLogP2.55
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.42
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(1,3-Thiazol-2-yl)pyrimidin-2-amine
CID 4131872
2-(4,6-Dimethyl-pyrimidin-2-ylsulfanyl)-N-thiazol-2-yl-acetamide
CID 691775
2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-N-(1,3-thiazol-2-yl)butanamide
CID 16487936
4-(1-aminoethyl)-N-pyrimidin-2-yl-1,3-thiazol-2-amine
CID 49791397
Ethanamine, N,N-dimethyl-2-((4-(2-thiazolyl)-2-pyrimidinyl)thio)-
CID 452514
1,2-Ethanediamine, N,N-dimethyl-N'-(4-(2-thiazolyl)-2-pyrimidinyl)-
CID 452515
2-{[4-Methyl-6-(trifluoromethyl)pyrimidin-2-YL]sulfanyl}-N-(1,3-thiazol-2-YL)acetamide
CID 1255929
1-[2-(2-Methyl-1,3-thiazol-4-yl)ethyl]-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea
CID 45827799
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(5-methyl-1,3-thiazol-2-yl)acetamide
CID 47110332
4-(1-aminoethyl)-N-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3-thiazol-2-amine
CID 49795542
1-[Cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]-3-[(2-methylpyrimidin-4-yl)methyl]urea
CID 71990596
2-(2-methyl-1,3-thiazol-4-yl)-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]acetamide
CID 72006788

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-methylpyrimidin-2-yl)sulfanylpropyl]-3-(1,3-thiazol-2-yl)urea?
The IUPAC name of 1-[3-(4-methylpyrimidin-2-yl)sulfanylpropyl]-3-(1,3-thiazol-2-yl)urea (CID 18584298) is 1-[3-(4-methylpyrimidin-2-yl)sulfanylpropyl]-3-(1,3-thiazol-2-yl)urea.
What is the SMILES notation for 1-[3-(4-methylpyrimidin-2-yl)sulfanylpropyl]-3-(1,3-thiazol-2-yl)urea?
The canonical SMILES for 1-[3-(4-methylpyrimidin-2-yl)sulfanylpropyl]-3-(1,3-thiazol-2-yl)urea is Cc1ccnc(SCCCNC(=O)Nc2nccs2)n1.
What is the InChIKey of 1-[3-(4-methylpyrimidin-2-yl)sulfanylpropyl]-3-(1,3-thiazol-2-yl)urea?
The InChIKey is WMAPVRJWWCQKPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5OS2/c1-9-3-5-14-11(16-9)19-7-2-4-13-10(18)17-12-15-6-8-20-12/h3,5-6,8H,2,4,7H2,1H3,(H2,13,15,17,18).
What are the key properties of 1-[3-(4-methylpyrimidin-2-yl)sulfanylpropyl]-3-(1,3-thiazol-2-yl)urea?
1-[3-(4-methylpyrimidin-2-yl)sulfanylpropyl]-3-(1,3-thiazol-2-yl)urea has a molecular weight of 309.42 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-methylpyrimidin-2-yl)sulfanylpropyl]-3-(1,3-thiazol-2-yl)urea is sourced from PubChem (CID 18584298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).