2-[N-methyl-C-[(Z)-3-methylbut-1-enyl]carbonimidoyl]-1H-pyrimidine-6-thione

C11H15N3S — CID 129311244

IUPAC2-[N-methyl-C-[(Z)-3-methylbut-1-enyl]carbonimidoyl]-1H-pyrimidine-6-thione
SMILESC/N=C(/C=C\C(C)C)c1nccc(=S)[nH]1
InChIInChI=1S/C11H15N3S/c1-8(2)4-5-9(12-3)11-13-7-6-10(15)14-11/h4-8H,1-3H3,(H,13,14,15)/b5-4-,12-9-
InChIKeyLDSVLFZRRGJZAM-XJJAZQAQSA-N
MW221.33 g/mol
LogP2.77
Rot. Bonds3

About 2-[N-methyl-C-[(Z)-3-methylbut-1-enyl]carbonimidoyl]-1H-pyrimidine-6-thione

2-[N-methyl-C-[(Z)-3-methylbut-1-enyl]carbonimidoyl]-1H-pyrimidine-6-thione (PubChem CID 129311244) has the molecular formula C11H15N3S and a molecular weight of 221.33 g/mol. Its IUPAC name is 2-[N-methyl-C-[(Z)-3-methylbut-1-enyl]carbonimidoyl]-1H-pyrimidine-6-thione.

Molecular Properties

Compound Name2-[N-methyl-C-[(Z)-3-methylbut-1-enyl]carbonimidoyl]-1H-pyrimidine-6-thione
PubChem CID129311244
Molecular FormulaC11H15N3S
Molecular Weight221.33 g/mol
Exact Mass221.10
IUPAC Name2-[N-methyl-C-[(Z)-3-methylbut-1-enyl]carbonimidoyl]-1H-pyrimidine-6-thione
SMILESC/N=C(/C=C\C(C)C)c1nccc(=S)[nH]1
InChIInChI=1S/C11H15N3S/c1-8(2)4-5-9(12-3)11-13-7-6-10(15)14-11/h4-8H,1-3H3,(H,13,14,15)/b5-4-,12-9-
InChIKeyLDSVLFZRRGJZAM-XJJAZQAQSA-N
XLogP2.77
TPSA41.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.33
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[N-methyl-C-[(Z)-3-methylbut-1-enyl]carbonimidoyl]-1H-pyrimidine-6-thione?
The IUPAC name of 2-[N-methyl-C-[(Z)-3-methylbut-1-enyl]carbonimidoyl]-1H-pyrimidine-6-thione (CID 129311244) is 2-[N-methyl-C-[(Z)-3-methylbut-1-enyl]carbonimidoyl]-1H-pyrimidine-6-thione.
What is the SMILES notation for 2-[N-methyl-C-[(Z)-3-methylbut-1-enyl]carbonimidoyl]-1H-pyrimidine-6-thione?
The canonical SMILES for 2-[N-methyl-C-[(Z)-3-methylbut-1-enyl]carbonimidoyl]-1H-pyrimidine-6-thione is C/N=C(/C=C\C(C)C)c1nccc(=S)[nH]1.
What is the InChIKey of 2-[N-methyl-C-[(Z)-3-methylbut-1-enyl]carbonimidoyl]-1H-pyrimidine-6-thione?
The InChIKey is LDSVLFZRRGJZAM-XJJAZQAQSA-N. The full InChI is InChI=1S/C11H15N3S/c1-8(2)4-5-9(12-3)11-13-7-6-10(15)14-11/h4-8H,1-3H3,(H,13,14,15)/b5-4-,12-9-.
What are the key properties of 2-[N-methyl-C-[(Z)-3-methylbut-1-enyl]carbonimidoyl]-1H-pyrimidine-6-thione?
2-[N-methyl-C-[(Z)-3-methylbut-1-enyl]carbonimidoyl]-1H-pyrimidine-6-thione has a molecular weight of 221.33 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-methyl-C-[(Z)-3-methylbut-1-enyl]carbonimidoyl]-1H-pyrimidine-6-thione is sourced from PubChem (CID 129311244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).