1-[3-(4-methylpyrimidin-2-yl)sulfanylpropyl]-3-pyrimidin-2-ylurea

C13H16N6OS — CID 7423828

IUPAC1-[3-(4-methylpyrimidin-2-yl)sulfanylpropyl]-3-pyrimidin-2-ylurea
SMILESCc1ccnc(SCCCNC(=O)Nc2ncccn2)n1
InChIInChI=1S/C13H16N6OS/c1-10-4-8-17-13(18-10)21-9-3-7-16-12(20)19-11-14-5-2-6-15-11/h2,4-6,8H,3,7,9H2,1H3,(H2,14,15,16,19,20)
InChIKeyWRZGKUAZBNIWAF-UHFFFAOYSA-N
MW304.38 g/mol
LogP1.88
Rot. Bonds6

About 1-[3-(4-methylpyrimidin-2-yl)sulfanylpropyl]-3-pyrimidin-2-ylurea

1-[3-(4-methylpyrimidin-2-yl)sulfanylpropyl]-3-pyrimidin-2-ylurea (PubChem CID 7423828) has the molecular formula C13H16N6OS and a molecular weight of 304.38 g/mol. Its IUPAC name is 1-[3-(4-methylpyrimidin-2-yl)sulfanylpropyl]-3-pyrimidin-2-ylurea.

Molecular Properties

Compound Name1-[3-(4-methylpyrimidin-2-yl)sulfanylpropyl]-3-pyrimidin-2-ylurea
PubChem CID7423828
Molecular FormulaC13H16N6OS
Molecular Weight304.38 g/mol
Exact Mass304.11
IUPAC Name1-[3-(4-methylpyrimidin-2-yl)sulfanylpropyl]-3-pyrimidin-2-ylurea
SMILESCc1ccnc(SCCCNC(=O)Nc2ncccn2)n1
InChIInChI=1S/C13H16N6OS/c1-10-4-8-17-13(18-10)21-9-3-7-16-12(20)19-11-14-5-2-6-15-11/h2,4-6,8H,3,7,9H2,1H3,(H2,14,15,16,19,20)
InChIKeyWRZGKUAZBNIWAF-UHFFFAOYSA-N
XLogP1.88
TPSA92.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 51.88
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

2-((4-Methylpyrimidin-2-yl)thio)acetamide
CID 863173
1-{[(4-Methylpyrimidin-2-yl)sulfanyl]acetyl}piperidine-4-carboxamide
CID 667119
N-cyclopropyl-2-(4-methylpyrimidin-2-yl)sulfanylacetamide
CID 6465408
N-cycloheptyl-2-(4-methylpyrimidin-2-yl)sulfanylacetamide
CID 6469527
N-(4,6-dimethyl-2-pyrimidinyl)-2-[(4-methyl-2-pyrimidinyl)sulfanyl]acetamide
CID 888739
N-(4,6-dimethylpyrimidin-2-yl)-2-pyrimidin-2-ylthioacetamide
CID 951221
2-[(4,6-dimethyl-2-pyrimidinyl)sulfanyl]-N-(2-pyrimidinyl)acetamide
CID 672416
N-methyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 18158504
N-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]acetamide
CID 172435050
2-(Dimethylcarbamoylmethylthio)-4-methylpyrimidine
CID 839265
1-(4-Methylpyrimidin-2-yl)-3-(3-((4-methylpyrimidin-2-yl)thio)propyl)urea
CID 18584276
1-(3-((4,6-Dimethylpyrimidin-2-yl)thio)propyl)-3-(4-methylpyrimidin-2-yl)urea
CID 18584277

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-methylpyrimidin-2-yl)sulfanylpropyl]-3-pyrimidin-2-ylurea?
The IUPAC name of 1-[3-(4-methylpyrimidin-2-yl)sulfanylpropyl]-3-pyrimidin-2-ylurea (CID 7423828) is 1-[3-(4-methylpyrimidin-2-yl)sulfanylpropyl]-3-pyrimidin-2-ylurea.
What is the SMILES notation for 1-[3-(4-methylpyrimidin-2-yl)sulfanylpropyl]-3-pyrimidin-2-ylurea?
The canonical SMILES for 1-[3-(4-methylpyrimidin-2-yl)sulfanylpropyl]-3-pyrimidin-2-ylurea is Cc1ccnc(SCCCNC(=O)Nc2ncccn2)n1.
What is the InChIKey of 1-[3-(4-methylpyrimidin-2-yl)sulfanylpropyl]-3-pyrimidin-2-ylurea?
The InChIKey is WRZGKUAZBNIWAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6OS/c1-10-4-8-17-13(18-10)21-9-3-7-16-12(20)19-11-14-5-2-6-15-11/h2,4-6,8H,3,7,9H2,1H3,(H2,14,15,16,19,20).
What are the key properties of 1-[3-(4-methylpyrimidin-2-yl)sulfanylpropyl]-3-pyrimidin-2-ylurea?
1-[3-(4-methylpyrimidin-2-yl)sulfanylpropyl]-3-pyrimidin-2-ylurea has a molecular weight of 304.38 g/mol, XLogP of 1.88, 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-pyrimidin-2-ylurea is sourced from PubChem (CID 7423828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).