1-[(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)methyl]-3-(5-propan-2-yl-1,3-thiazol-4-yl)urea

C13H17N5O2S2 — CID 136558674

IUPAC1-[(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)methyl]-3-(5-propan-2-yl-1,3-thiazol-4-yl)urea
SMILESCSc1nc(CNC(=O)Nc2ncsc2C(C)C)cc(=O)[nH]1
InChIInChI=1S/C13H17N5O2S2/c1-7(2)10-11(15-6-22-10)18-12(20)14-5-8-4-9(19)17-13(16-8)21-3/h4,6-7H,5H2,1-3H3,(H2,14,18,20)(H,16,17,19)
InChIKeyXVWRUPNDZKYJIT-UHFFFAOYSA-N
MW339.45 g/mol
LogP2.39
Rot. Bonds5

About 1-[(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)methyl]-3-(5-propan-2-yl-1,3-thiazol-4-yl)urea

1-[(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)methyl]-3-(5-propan-2-yl-1,3-thiazol-4-yl)urea (PubChem CID 136558674) has the molecular formula C13H17N5O2S2 and a molecular weight of 339.45 g/mol. Its IUPAC name is 1-[(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)methyl]-3-(5-propan-2-yl-1,3-thiazol-4-yl)urea.

Molecular Properties

Compound Name1-[(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)methyl]-3-(5-propan-2-yl-1,3-thiazol-4-yl)urea
PubChem CID136558674
Molecular FormulaC13H17N5O2S2
Molecular Weight339.45 g/mol
Exact Mass339.08
IUPAC Name1-[(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)methyl]-3-(5-propan-2-yl-1,3-thiazol-4-yl)urea
SMILESCSc1nc(CNC(=O)Nc2ncsc2C(C)C)cc(=O)[nH]1
InChIInChI=1S/C13H17N5O2S2/c1-7(2)10-11(15-6-22-10)18-12(20)14-5-8-4-9(19)17-13(16-8)21-3/h4,6-7H,5H2,1-3H3,(H2,14,18,20)(H,16,17,19)
InChIKeyXVWRUPNDZKYJIT-UHFFFAOYSA-N
XLogP2.39
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.45
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-(aminomethyl)-2-methylsulfanyl-1H-pyrimidin-6-one
CID 135934367
2-fluoro-2-methyl-N-[(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)methyl]hexanamide
CID 146108897
2-ethyl-2-(hydroxymethyl)-N-[(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)methyl]pyrrolidine-1-carboxamide
CID 167948683
2-methylsulfanyl-4-tetradecyl-1H-pyrimidin-6-one
CID 137079394
methyl (2S)-2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate
CID 135939260
5-phenyl-4-[(5-propan-2-yl-1,3-thiazol-4-yl)carbamoylamino]pentanoic acid
CID 122093742
CID 70357325
CID 70357325
2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 136615744
2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]-N-propan-2-ylacetamide
CID 135423612
2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(2-methylpropyl)acetamide
CID 136615773
2-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]acetic acid
CID 136686341
2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 135561603

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)methyl]-3-(5-propan-2-yl-1,3-thiazol-4-yl)urea?
The IUPAC name of 1-[(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)methyl]-3-(5-propan-2-yl-1,3-thiazol-4-yl)urea (CID 136558674) is 1-[(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)methyl]-3-(5-propan-2-yl-1,3-thiazol-4-yl)urea.
What is the SMILES notation for 1-[(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)methyl]-3-(5-propan-2-yl-1,3-thiazol-4-yl)urea?
The canonical SMILES for 1-[(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)methyl]-3-(5-propan-2-yl-1,3-thiazol-4-yl)urea is CSc1nc(CNC(=O)Nc2ncsc2C(C)C)cc(=O)[nH]1.
What is the InChIKey of 1-[(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)methyl]-3-(5-propan-2-yl-1,3-thiazol-4-yl)urea?
The InChIKey is XVWRUPNDZKYJIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2S2/c1-7(2)10-11(15-6-22-10)18-12(20)14-5-8-4-9(19)17-13(16-8)21-3/h4,6-7H,5H2,1-3H3,(H2,14,18,20)(H,16,17,19).
What are the key properties of 1-[(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)methyl]-3-(5-propan-2-yl-1,3-thiazol-4-yl)urea?
1-[(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)methyl]-3-(5-propan-2-yl-1,3-thiazol-4-yl)urea has a molecular weight of 339.45 g/mol, XLogP of 2.39, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)methyl]-3-(5-propan-2-yl-1,3-thiazol-4-yl)urea is sourced from PubChem (CID 136558674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).