1-amino-7,8,9,10-tetrahydroisothiochromeno[3,4-d]pyrimidine-6-thione

C11H11N3S2 — CID 5473103

IUPAC1-amino-7,8,9,10-tetrahydroisothiochromeno[3,4-d]pyrimidine-6-thione
SMILESNc1ncnc2sc(=S)c3c(c12)CCCC3
InChIInChI=1S/C11H11N3S2/c12-9-8-6-3-1-2-4-7(6)11(15)16-10(8)14-5-13-9/h5H,1-4H2,(H2,12,13,14)
InChIKeyZVGJZXCDYRWPOB-UHFFFAOYSA-N
MW249.36 g/mol
LogP2.88
Rot. Bonds

About 1-amino-7,8,9,10-tetrahydroisothiochromeno[3,4-d]pyrimidine-6-thione

1-amino-7,8,9,10-tetrahydroisothiochromeno[3,4-d]pyrimidine-6-thione (PubChem CID 5473103) has the molecular formula C11H11N3S2 and a molecular weight of 249.36 g/mol. Its IUPAC name is 1-amino-7,8,9,10-tetrahydroisothiochromeno[3,4-d]pyrimidine-6-thione.

Molecular Properties

Compound Name1-amino-7,8,9,10-tetrahydroisothiochromeno[3,4-d]pyrimidine-6-thione
PubChem CID5473103
Molecular FormulaC11H11N3S2
Molecular Weight249.36 g/mol
Exact Mass249.04
IUPAC Name1-amino-7,8,9,10-tetrahydroisothiochromeno[3,4-d]pyrimidine-6-thione
SMILESNc1ncnc2sc(=S)c3c(c12)CCCC3
InChIInChI=1S/C11H11N3S2/c12-9-8-6-3-1-2-4-7(6)11(15)16-10(8)14-5-13-9/h5H,1-4H2,(H2,12,13,14)
InChIKeyZVGJZXCDYRWPOB-UHFFFAOYSA-N
XLogP2.88
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ester_A(5)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

11,13-diamino-8-thia-10,12-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),9,11-tetraene-7-thione
CID 5473102
5,6,7,8-tetrahydroquinazolin-4-amine
CID 45079028
6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-amine
CID 3841720
(7S)-4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
CID 135240134
(12S)-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
CID 951296
(12R)-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
CID 951295
10,12-bis(4-bromophenyl)-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
CID 4148158
N-methyl-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)acetamide
CID 56644599
1-methyl-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-4,6-dihydropyrrolo[3,4-d]pyrazol-3-amine
CID 122154377
5-(4-aminophenyl)-6-bromothieno[2,3-d]pyrimidin-4-amine
CID 69055204
4-methoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 717679
N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 4112641

Frequently Asked Questions

What is the IUPAC name of 1-amino-7,8,9,10-tetrahydroisothiochromeno[3,4-d]pyrimidine-6-thione?
The IUPAC name of 1-amino-7,8,9,10-tetrahydroisothiochromeno[3,4-d]pyrimidine-6-thione (CID 5473103) is 1-amino-7,8,9,10-tetrahydroisothiochromeno[3,4-d]pyrimidine-6-thione.
What is the SMILES notation for 1-amino-7,8,9,10-tetrahydroisothiochromeno[3,4-d]pyrimidine-6-thione?
The canonical SMILES for 1-amino-7,8,9,10-tetrahydroisothiochromeno[3,4-d]pyrimidine-6-thione is Nc1ncnc2sc(=S)c3c(c12)CCCC3.
What is the InChIKey of 1-amino-7,8,9,10-tetrahydroisothiochromeno[3,4-d]pyrimidine-6-thione?
The InChIKey is ZVGJZXCDYRWPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3S2/c12-9-8-6-3-1-2-4-7(6)11(15)16-10(8)14-5-13-9/h5H,1-4H2,(H2,12,13,14).
What are the key properties of 1-amino-7,8,9,10-tetrahydroisothiochromeno[3,4-d]pyrimidine-6-thione?
1-amino-7,8,9,10-tetrahydroisothiochromeno[3,4-d]pyrimidine-6-thione has a molecular weight of 249.36 g/mol, XLogP of 2.88, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-7,8,9,10-tetrahydroisothiochromeno[3,4-d]pyrimidine-6-thione is sourced from PubChem (CID 5473103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).