4-(4-chloroanilino)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-thione

C16H14ClN3S2 — CID 3005175

IUPAC4-(4-chloroanilino)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-thione
SMILESS=c1nc2sc3c(c2c(Nc2ccc(Cl)cc2)[nH]1)CCCC3
InChIInChI=1S/C16H14ClN3S2/c17-9-5-7-10(8-6-9)18-14-13-11-3-1-2-4-12(11)22-15(13)20-16(21)19-14/h5-8H,1-4H2,(H2,18,19,20,21)
InChIKeyIFCMUBBXAZVPGB-UHFFFAOYSA-N
MW347.90 g/mol
LogP5.63
Rot. Bonds2

About 4-(4-chloroanilino)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-thione

4-(4-chloroanilino)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-thione (PubChem CID 3005175) has the molecular formula C16H14ClN3S2 and a molecular weight of 347.90 g/mol. Its IUPAC name is 4-(4-chloroanilino)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-thione.

Molecular Properties

Compound Name4-(4-chloroanilino)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-thione
PubChem CID3005175
Molecular FormulaC16H14ClN3S2
Molecular Weight347.90 g/mol
Exact Mass347.03
IUPAC Name4-(4-chloroanilino)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-thione
SMILESS=c1nc2sc3c(c2c(Nc2ccc(Cl)cc2)[nH]1)CCCC3
InChIInChI=1S/C16H14ClN3S2/c17-9-5-7-10(8-6-9)18-14-13-11-3-1-2-4-12(11)22-15(13)20-16(21)19-14/h5-8H,1-4H2,(H2,18,19,20,21)
InChIKeyIFCMUBBXAZVPGB-UHFFFAOYSA-N
XLogP5.63
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.90
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(4-chloroanilino)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-thione with MolForge

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Related Compounds

2-azido-N-(4-chlorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 15644227
N-(4-chlorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 713708
10-chloro-N-(4-fluorophenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 93214045
2-(2-chloroanilino)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 13303543
potassium 4-sulfanylidene-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-thiolate
CID 46934377
3-amino-2-(4-chlorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 5336497
2-(4-chlorophenyl)-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine
CID 2439984
4-[2-(1-adamantyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-(4-chlorophenyl)piperazine-1-carbothioamide
CID 3212849
N-(4-methoxyphenyl)-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 134152595
N-benzhydryl-10-(4-chlorophenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 2128513
2-N-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-diamine
CID 15644255
N-(3-chloro-4-fluorophenyl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
CID 7901313

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloroanilino)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-thione?
The IUPAC name of 4-(4-chloroanilino)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-thione (CID 3005175) is 4-(4-chloroanilino)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-thione.
What is the SMILES notation for 4-(4-chloroanilino)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-thione?
The canonical SMILES for 4-(4-chloroanilino)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-thione is S=c1nc2sc3c(c2c(Nc2ccc(Cl)cc2)[nH]1)CCCC3.
What is the InChIKey of 4-(4-chloroanilino)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-thione?
The InChIKey is IFCMUBBXAZVPGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3S2/c17-9-5-7-10(8-6-9)18-14-13-11-3-1-2-4-12(11)22-15(13)20-16(21)19-14/h5-8H,1-4H2,(H2,18,19,20,21).
What are the key properties of 4-(4-chloroanilino)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-thione?
4-(4-chloroanilino)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-thione has a molecular weight of 347.90 g/mol, XLogP of 5.63, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloroanilino)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-thione is sourced from PubChem (CID 3005175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).