2-chloro-N-(4-methylsulfanylbutyl)-5,5-dioxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine

C11H16ClN3O2S2 — CID 114268365

IUPAC2-chloro-N-(4-methylsulfanylbutyl)-5,5-dioxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
SMILESCSCCCCNc1nc(Cl)nc2c1S(=O)(=O)CC2
InChIInChI=1S/C11H16ClN3O2S2/c1-18-6-3-2-5-13-10-9-8(14-11(12)15-10)4-7-19(9,16)17/h2-7H2,1H3,(H,13,14,15)
InChIKeyLIVBSUOCKQJIDQ-UHFFFAOYSA-N
MW321.86 g/mol
LogP2.01
Rot. Bonds6

About 2-chloro-N-(4-methylsulfanylbutyl)-5,5-dioxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine

2-chloro-N-(4-methylsulfanylbutyl)-5,5-dioxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine (PubChem CID 114268365) has the molecular formula C11H16ClN3O2S2 and a molecular weight of 321.86 g/mol. Its IUPAC name is 2-chloro-N-(4-methylsulfanylbutyl)-5,5-dioxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-N-(4-methylsulfanylbutyl)-5,5-dioxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
PubChem CID114268365
Molecular FormulaC11H16ClN3O2S2
Molecular Weight321.86 g/mol
Exact Mass321.04
IUPAC Name2-chloro-N-(4-methylsulfanylbutyl)-5,5-dioxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
SMILESCSCCCCNc1nc(Cl)nc2c1S(=O)(=O)CC2
InChIInChI=1S/C11H16ClN3O2S2/c1-18-6-3-2-5-13-10-9-8(14-11(12)15-10)4-7-19(9,16)17/h2-7H2,1H3,(H,13,14,15)
InChIKeyLIVBSUOCKQJIDQ-UHFFFAOYSA-N
XLogP2.01
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.86
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-cyclohexyl-5,5-dioxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
CID 114268180
2-[(2-chloro-5,5-dioxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]propanamide
CID 114268193
2-chloro-N-(5-methylsulfanylpentyl)thieno[2,3-d]pyrimidin-4-amine
CID 114128756
3,5-dichloro-2-N-ethyl-6-N-(4-methylsulfanylbutyl)pyridine-2,6-diamine
CID 102759914
2-chloro-N-methyl-N-(3-methylbutyl)-5,5-dioxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
CID 114268213
2-chloro-N-(4-methylsulfanylbutyl)pyrimidin-4-amine
CID 115695390
methyl 2-[4-[(2-chloro-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]acetate
CID 178121018
5-chloro-3-fluoro-N-(5-methylsulfanylpentyl)pyridin-2-amine
CID 104925521
5-fluoro-6-methyl-N-(6-methylsulfanylhexyl)pyrimidin-4-amine
CID 113413399
4,5-dimethyl-N-(4-methylsulfanylbutyl)-1,3-thiazol-2-amine
CID 115691855
1-cyclopropyl-3-(5-methylsulfanylpentylamino)pyrazin-2-one
CID 104925496
3-methyl-N-(5-methylsulfanylpentyl)quinoxalin-2-amine
CID 104925450

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(4-methylsulfanylbutyl)-5,5-dioxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The IUPAC name of 2-chloro-N-(4-methylsulfanylbutyl)-5,5-dioxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine (CID 114268365) is 2-chloro-N-(4-methylsulfanylbutyl)-5,5-dioxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for 2-chloro-N-(4-methylsulfanylbutyl)-5,5-dioxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The canonical SMILES for 2-chloro-N-(4-methylsulfanylbutyl)-5,5-dioxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine is CSCCCCNc1nc(Cl)nc2c1S(=O)(=O)CC2.
What is the InChIKey of 2-chloro-N-(4-methylsulfanylbutyl)-5,5-dioxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The InChIKey is LIVBSUOCKQJIDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN3O2S2/c1-18-6-3-2-5-13-10-9-8(14-11(12)15-10)4-7-19(9,16)17/h2-7H2,1H3,(H,13,14,15).
What are the key properties of 2-chloro-N-(4-methylsulfanylbutyl)-5,5-dioxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
2-chloro-N-(4-methylsulfanylbutyl)-5,5-dioxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine has a molecular weight of 321.86 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(4-methylsulfanylbutyl)-5,5-dioxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 114268365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).