2,4-diamino-5-(thiophen-2-ylmethylideneamino)-1H-pyrimidin-6-one

C9H9N5OS — CID 135411176

IUPAC2,4-diamino-5-(thiophen-2-ylmethylideneamino)-1H-pyrimidin-6-one
SMILESNc1nc(N)c(/N=C/c2cccs2)c(=O)[nH]1
InChIInChI=1S/C9H9N5OS/c10-7-6(8(15)14-9(11)13-7)12-4-5-2-1-3-16-5/h1-4H,(H5,10,11,13,14,15)/b12-4+
InChIKeyMFSFADLGMCTOMT-UUILKARUSA-N
MW235.27 g/mol
LogP0.75
Rot. Bonds2

About 2,4-diamino-5-(thiophen-2-ylmethylideneamino)-1H-pyrimidin-6-one

2,4-diamino-5-(thiophen-2-ylmethylideneamino)-1H-pyrimidin-6-one (PubChem CID 135411176) has the molecular formula C9H9N5OS and a molecular weight of 235.27 g/mol. Its IUPAC name is 2,4-diamino-5-(thiophen-2-ylmethylideneamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2,4-diamino-5-(thiophen-2-ylmethylideneamino)-1H-pyrimidin-6-one
PubChem CID135411176
Molecular FormulaC9H9N5OS
Molecular Weight235.27 g/mol
Exact Mass235.05
IUPAC Name2,4-diamino-5-(thiophen-2-ylmethylideneamino)-1H-pyrimidin-6-one
SMILESNc1nc(N)c(/N=C/c2cccs2)c(=O)[nH]1
InChIInChI=1S/C9H9N5OS/c10-7-6(8(15)14-9(11)13-7)12-4-5-2-1-3-16-5/h1-4H,(H5,10,11,13,14,15)/b12-4+
InChIKeyMFSFADLGMCTOMT-UUILKARUSA-N
XLogP0.75
TPSA110.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.27
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-Amino-6-(thiophen-2-ylmethyl)-3,7-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 136055832
6-methyl-2-[(2E)-2-(thiophen-2-ylmethylidene)hydrazinyl]pyrimidin-4-ol
CID 135412015
6-amino-3-prop-2-ynyl-5-(thiophen-2-ylmethylideneamino)-1H-pyrimidine-2,4-dione
CID 10659920
2-[((1E)-2-(2-thienyl)-1-azavinyl)amino]-3-hydropyrimidin-4-one
CID 9682016
4-methyl-2-[2-(thiophen-2-ylmethylidene)hydrazinyl]-1H-pyrimidin-6-one
CID 135400634
2,5-diamino-4-(thiophen-2-ylmethylamino)-1H-pyrimidin-6-one
CID 136095959
4-[(5-ethenylthiophen-2-yl)methylideneamino]-2-(methylideneamino)-1H-pyrimidin-6-one
CID 137180174
2,5-diamino-4-(thiophen-2-ylmethylamino)-1H-pyrimidin-6-one;dihydrochloride
CID 162329318
6-amino-2-sulfanylidene-5-(thiophen-2-ylmethylideneamino)-1H-pyrimidin-4-one
CID 168967756
5-[(6-amino-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)iminomethyl]thiophene-2-carbonitrile
CID 168967757
5-(thiophen-2-ylmethylideneamino)-1H-pyrimidine-2,4-dione
CID 1509380
2-[2-(thiophen-2-ylmethylidene)hydrazinyl]-1H-pyrimidin-6-one
CID 4673141

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-5-(thiophen-2-ylmethylideneamino)-1H-pyrimidin-6-one?
The IUPAC name of 2,4-diamino-5-(thiophen-2-ylmethylideneamino)-1H-pyrimidin-6-one (CID 135411176) is 2,4-diamino-5-(thiophen-2-ylmethylideneamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 2,4-diamino-5-(thiophen-2-ylmethylideneamino)-1H-pyrimidin-6-one?
The canonical SMILES for 2,4-diamino-5-(thiophen-2-ylmethylideneamino)-1H-pyrimidin-6-one is Nc1nc(N)c(/N=C/c2cccs2)c(=O)[nH]1.
What is the InChIKey of 2,4-diamino-5-(thiophen-2-ylmethylideneamino)-1H-pyrimidin-6-one?
The InChIKey is MFSFADLGMCTOMT-UUILKARUSA-N. The full InChI is InChI=1S/C9H9N5OS/c10-7-6(8(15)14-9(11)13-7)12-4-5-2-1-3-16-5/h1-4H,(H5,10,11,13,14,15)/b12-4+.
What are the key properties of 2,4-diamino-5-(thiophen-2-ylmethylideneamino)-1H-pyrimidin-6-one?
2,4-diamino-5-(thiophen-2-ylmethylideneamino)-1H-pyrimidin-6-one has a molecular weight of 235.27 g/mol, XLogP of 0.75, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-5-(thiophen-2-ylmethylideneamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 135411176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).