4-amino-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-thione

C16H15N3S2 — CID 15628970

IUPAC4-amino-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-thione
SMILESNc1c2c3c(sc2nc(=S)n1-c1ccccc1)CCCC3
InChIInChI=1S/C16H15N3S2/c17-14-13-11-8-4-5-9-12(11)21-15(13)18-16(20)19(14)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9,17H2
InChIKeyVMVKOIINQHNKQP-UHFFFAOYSA-N
MW313.45 g/mol
LogP4.28
Rot. Bonds1

About 4-amino-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-thione

4-amino-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-thione (PubChem CID 15628970) has the molecular formula C16H15N3S2 and a molecular weight of 313.45 g/mol. Its IUPAC name is 4-amino-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-thione.

Molecular Properties

Compound Name4-amino-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-thione
PubChem CID15628970
Molecular FormulaC16H15N3S2
Molecular Weight313.45 g/mol
Exact Mass313.07
IUPAC Name4-amino-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-thione
SMILESNc1c2c3c(sc2nc(=S)n1-c1ccccc1)CCCC3
InChIInChI=1S/C16H15N3S2/c17-14-13-11-8-4-5-9-12(11)21-15(13)18-16(20)19(14)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9,17H2
InChIKeyVMVKOIINQHNKQP-UHFFFAOYSA-N
XLogP4.28
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.45
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-thiolate
CID 5030295
14-amino-15-ethenyl-19-thia-15,17-diazatricyclo[10.7.0.013,18]nonadeca-1(12),13,17-triene-16-thione
CID 23849207
3-phenyl-2-piperidin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 11405897
2-(diethylamino)-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 12982109
ethyl N-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)amino]carbamate
CID 24829188
2-[2-(dimethylamino)ethylsulfanyl]-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 134066070
4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]thiazine-2-thione
CID 1180504
5-(2-hydroxyethylamino)-4-phenyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 2027755
(2S)-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 7459596
27-amino-11,17-dithia-13,15,28-triazahexacyclo[13.13.0.02,12.03,10.016,26.018,25]octacosa-1,3(10),12,16(26),18(25),27-hexaene-14-thione
CID 57341529
2-[(4-aminoquinazolin-2-yl)methylsulfanyl]-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 46648022
2-(2-methoxyethylsulfanyl)-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 27918983

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-thione?
The IUPAC name of 4-amino-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-thione (CID 15628970) is 4-amino-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-thione.
What is the SMILES notation for 4-amino-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-thione?
The canonical SMILES for 4-amino-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-thione is Nc1c2c3c(sc2nc(=S)n1-c1ccccc1)CCCC3.
What is the InChIKey of 4-amino-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-thione?
The InChIKey is VMVKOIINQHNKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3S2/c17-14-13-11-8-4-5-9-12(11)21-15(13)18-16(20)19(14)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9,17H2.
What are the key properties of 4-amino-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-thione?
4-amino-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-thione has a molecular weight of 313.45 g/mol, XLogP of 4.28, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-thione is sourced from PubChem (CID 15628970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).