5-[(3-methylbut-3-enylamino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one

C10H15N3OS — CID 90220507

IUPAC5-[(3-methylbut-3-enylamino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
SMILESC=C(C)CCNCc1c[nH]c(=S)[nH]c1=O
InChIInChI=1S/C10H15N3OS/c1-7(2)3-4-11-5-8-6-12-10(15)13-9(8)14/h6,11H,1,3-5H2,2H3,(H2,12,13,14,15)
InChIKeyAUTWEPDSLJUAIA-UHFFFAOYSA-N
MW225.32 g/mol
LogP1.49
Rot. Bonds5

About 5-[(3-methylbut-3-enylamino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one

5-[(3-methylbut-3-enylamino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 90220507) has the molecular formula C10H15N3OS and a molecular weight of 225.32 g/mol. Its IUPAC name is 5-[(3-methylbut-3-enylamino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name5-[(3-methylbut-3-enylamino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID90220507
Molecular FormulaC10H15N3OS
Molecular Weight225.32 g/mol
Exact Mass225.09
IUPAC Name5-[(3-methylbut-3-enylamino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
SMILESC=C(C)CCNCc1c[nH]c(=S)[nH]c1=O
InChIInChI=1S/C10H15N3OS/c1-7(2)3-4-11-5-8-6-12-10(15)13-9(8)14/h6,11H,1,3-5H2,2H3,(H2,12,13,14,15)
InChIKeyAUTWEPDSLJUAIA-UHFFFAOYSA-N
XLogP1.49
TPSA60.68 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.32
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Thiothymine
CID 720471
5-Ethyl-2-thiouracil
CID 3002042
4(1H)-Pyrimidinone, 2,3-dihydro-5-(1-piperidinylmethyl)-2-thioxo-
CID 3034490
4(1H)-Pyrimidinone, 2,3-dihydro-5-((diethylamino)methyl)-2-thioxo-
CID 3034601
5-Dimethylaminomethyl-2-thiouracil
CID 12059298
AC1NT09P
CID 5373490
5-Acetyldihydropyrimidine-2-thione
CID 45086045
5-(1,1-Dimethylethyl)-2,3-dihydro-2-thioxo-4(1H)-pyrimidinone
CID 12512048
2-Thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
CID 129766687
Methyl-2-sulfanylidene-1,2,3,6-tetrahydropyrimidine-5-carboxamide
CID 129749620
5-[[2-(diethylamino)ethylamino]methyl]-2-sulfanylidene-1H-pyrimidin-4-one
CID 4025588
5-Isopropyl--2-thiouracil
CID 12512047

Frequently Asked Questions

What is the IUPAC name of 5-[(3-methylbut-3-enylamino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 5-[(3-methylbut-3-enylamino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one (CID 90220507) is 5-[(3-methylbut-3-enylamino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 5-[(3-methylbut-3-enylamino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 5-[(3-methylbut-3-enylamino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one is C=C(C)CCNCc1c[nH]c(=S)[nH]c1=O.
What is the InChIKey of 5-[(3-methylbut-3-enylamino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is AUTWEPDSLJUAIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3OS/c1-7(2)3-4-11-5-8-6-12-10(15)13-9(8)14/h6,11H,1,3-5H2,2H3,(H2,12,13,14,15).
What are the key properties of 5-[(3-methylbut-3-enylamino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
5-[(3-methylbut-3-enylamino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 225.32 g/mol, XLogP of 1.49, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methylbut-3-enylamino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 90220507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).