5-(diethylaminomethyl)-2-sulfanylidene-1H-pyrimidin-4-one

C9H15N3OS — CID 3034601

IUPAC5-(diethylaminomethyl)-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCCN(CC)Cc1c[nH]c(=S)[nH]c1=O
InChIInChI=1S/C9H15N3OS/c1-3-12(4-2)6-7-5-10-9(14)11-8(7)13/h5H,3-4,6H2,1-2H3,(H2,10,11,13,14)
InChIKeyRHUZWQCUUROTTN-UHFFFAOYSA-N
MW213.31 g/mol
LogP1.27
Rot. Bonds4

About 5-(diethylaminomethyl)-2-sulfanylidene-1H-pyrimidin-4-one

5-(diethylaminomethyl)-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 3034601) has the molecular formula C9H15N3OS and a molecular weight of 213.31 g/mol. Its IUPAC name is 5-(diethylaminomethyl)-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name5-(diethylaminomethyl)-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID3034601
Molecular FormulaC9H15N3OS
Molecular Weight213.31 g/mol
Exact Mass213.09
IUPAC Name5-(diethylaminomethyl)-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCCN(CC)Cc1c[nH]c(=S)[nH]c1=O
InChIInChI=1S/C9H15N3OS/c1-3-12(4-2)6-7-5-10-9(14)11-8(7)13/h5H,3-4,6H2,1-2H3,(H2,10,11,13,14)
InChIKeyRHUZWQCUUROTTN-UHFFFAOYSA-N
XLogP1.27
TPSA51.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.31
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-((2-methyl-1-piperidinyl)methyl)-2-thioxo-
CID 24845098
5-Dimethylaminomethyl-2-thiouracil
CID 12059298
AC1NT09P
CID 5373490
3-Methyl-2-thiothymin
CID 10678476
4-Hydroxy-2-sulfanylpyrimidine-5-carboxamide
CID 12121065
1-Methyl-2-thiothymin
CID 18736568
2-Thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
CID 129766687
2,2,2-trifluoro-N-[(1-methyl-4-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]acetamide
CID 57880162
2,2,2-trifluoro-N-methyl-N-[(1-methyl-4-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]acetamide
CID 58937869

Frequently Asked Questions

What is the IUPAC name of 5-(diethylaminomethyl)-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 5-(diethylaminomethyl)-2-sulfanylidene-1H-pyrimidin-4-one (CID 3034601) is 5-(diethylaminomethyl)-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 5-(diethylaminomethyl)-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 5-(diethylaminomethyl)-2-sulfanylidene-1H-pyrimidin-4-one is CCN(CC)Cc1c[nH]c(=S)[nH]c1=O.
What is the InChIKey of 5-(diethylaminomethyl)-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is RHUZWQCUUROTTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3OS/c1-3-12(4-2)6-7-5-10-9(14)11-8(7)13/h5H,3-4,6H2,1-2H3,(H2,10,11,13,14).
What are the key properties of 5-(diethylaminomethyl)-2-sulfanylidene-1H-pyrimidin-4-one?
5-(diethylaminomethyl)-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 213.31 g/mol, XLogP of 1.27, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(diethylaminomethyl)-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 3034601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).