1-(4,6-dimethylpyrimidin-2-yl)-3-prop-2-enylthiourea

C10H14N4S — CID 4997236

IUPAC1-(4,6-dimethylpyrimidin-2-yl)-3-prop-2-enylthiourea
SMILESC=CCNC(=S)Nc1nc(C)cc(C)n1
InChIInChI=1S/C10H14N4S/c1-4-5-11-10(15)14-9-12-7(2)6-8(3)13-9/h4,6H,1,5H2,2-3H3,(H2,11,12,13,14,15)
InChIKeyKBVSAPQWSWIMIH-UHFFFAOYSA-N
MW222.32 g/mol
LogP1.57
Rot. Bonds3

About 1-(4,6-dimethylpyrimidin-2-yl)-3-prop-2-enylthiourea

1-(4,6-dimethylpyrimidin-2-yl)-3-prop-2-enylthiourea (PubChem CID 4997236) has the molecular formula C10H14N4S and a molecular weight of 222.32 g/mol. Its IUPAC name is 1-(4,6-dimethylpyrimidin-2-yl)-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-(4,6-dimethylpyrimidin-2-yl)-3-prop-2-enylthiourea
PubChem CID4997236
Molecular FormulaC10H14N4S
Molecular Weight222.32 g/mol
Exact Mass222.09
IUPAC Name1-(4,6-dimethylpyrimidin-2-yl)-3-prop-2-enylthiourea
SMILESC=CCNC(=S)Nc1nc(C)cc(C)n1
InChIInChI=1S/C10H14N4S/c1-4-5-11-10(15)14-9-12-7(2)6-8(3)13-9/h4,6H,1,5H2,2-3H3,(H2,11,12,13,14,15)
InChIKeyKBVSAPQWSWIMIH-UHFFFAOYSA-N
XLogP1.57
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.32
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(azepan-1-yl)-6-methylpyrimidin-2-yl]-3-prop-2-enylthiourea
CID 100780539
1-benzyl-3-(4,6-dimethylpyrimidin-2-yl)thiourea
CID 19678097
1-[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]-3-prop-2-enylthiourea
CID 100780548
1-(2,6-dimethylphenyl)-3-prop-2-enylthiourea
CID 5200101
1-[6-[(3R)-3-methylpiperidin-1-yl]-4-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-prop-2-enylthiourea
CID 125045830
1-[4,6-bis[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-prop-2-enylthiourea
CID 100780402
1-(3-methylphenyl)-3-prop-2-enylthiourea
CID 3492074
1-[4-chloro-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-prop-2-enylthiourea
CID 100780615
1-(4-methoxy-6-morpholin-4-ylpyrimidin-2-yl)-3-prop-2-enylthiourea
CID 100780232
1-(2-fluoro-5-methylphenyl)-3-prop-2-enylthiourea
CID 8624786
1-[4-(azepan-1-yl)-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-prop-2-enylthiourea
CID 133253372
1-[4-chloro-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-prop-2-enylthiourea
CID 100780611

Frequently Asked Questions

What is the IUPAC name of 1-(4,6-dimethylpyrimidin-2-yl)-3-prop-2-enylthiourea?
The IUPAC name of 1-(4,6-dimethylpyrimidin-2-yl)-3-prop-2-enylthiourea (CID 4997236) is 1-(4,6-dimethylpyrimidin-2-yl)-3-prop-2-enylthiourea.
What is the SMILES notation for 1-(4,6-dimethylpyrimidin-2-yl)-3-prop-2-enylthiourea?
The canonical SMILES for 1-(4,6-dimethylpyrimidin-2-yl)-3-prop-2-enylthiourea is C=CCNC(=S)Nc1nc(C)cc(C)n1.
What is the InChIKey of 1-(4,6-dimethylpyrimidin-2-yl)-3-prop-2-enylthiourea?
The InChIKey is KBVSAPQWSWIMIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4S/c1-4-5-11-10(15)14-9-12-7(2)6-8(3)13-9/h4,6H,1,5H2,2-3H3,(H2,11,12,13,14,15).
What are the key properties of 1-(4,6-dimethylpyrimidin-2-yl)-3-prop-2-enylthiourea?
1-(4,6-dimethylpyrimidin-2-yl)-3-prop-2-enylthiourea has a molecular weight of 222.32 g/mol, XLogP of 1.57, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-dimethylpyrimidin-2-yl)-3-prop-2-enylthiourea is sourced from PubChem (CID 4997236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).