3-(4-chlorophenyl)-4-imino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-amine

C16H15ClN4S — CID 177437201

IUPAC3-(4-chlorophenyl)-4-imino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-amine
SMILES[H]/N=c1\c2c3c(sc2nc(N)n1-c1ccc(Cl)cc1)CCCC3
InChIInChI=1S/C16H15ClN4S/c17-9-5-7-10(8-6-9)21-14(18)13-11-3-1-2-4-12(11)22-15(13)20-16(21)19/h5-8,18H,1-4H2,(H2,19,20)/b18-14+
InChIKeyZBHQENRWYFUQJX-NBVRZTHBSA-N
MW330.84 g/mol
LogP3.68
Rot. Bonds1

About 3-(4-chlorophenyl)-4-imino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-amine

3-(4-chlorophenyl)-4-imino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-amine (PubChem CID 177437201) has the molecular formula C16H15ClN4S and a molecular weight of 330.84 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-imino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-imino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-amine
PubChem CID177437201
Molecular FormulaC16H15ClN4S
Molecular Weight330.84 g/mol
Exact Mass330.07
IUPAC Name3-(4-chlorophenyl)-4-imino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-amine
SMILES[H]/N=c1\c2c3c(sc2nc(N)n1-c1ccc(Cl)cc1)CCCC3
InChIInChI=1S/C16H15ClN4S/c17-9-5-7-10(8-6-9)21-14(18)13-11-3-1-2-4-12(11)22-15(13)20-16(21)19/h5-8,18H,1-4H2,(H2,19,20)/b18-14+
InChIKeyZBHQENRWYFUQJX-NBVRZTHBSA-N
XLogP3.68
TPSA67.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.84
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-(4-chlorophenyl)-4-imino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-amine with MolForge

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Related Compounds

11-(4-chlorophenyl)-10-methylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 41032596
3-amino-7-(4-chlorophenyl)-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
CID 44512694
3-amino-2-(4-chlorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 5336497
3-cycloheptyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-imine
CID 23742807
2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetonitrile
CID 3475181
2-benzyl-4-[4-(4-chlorophenyl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 91965843
4-amino-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-thione
CID 15628970
(2S)-N-carbamoyl-2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide
CID 2639804
10-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 13289819
3-(4-chlorophenyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 902214
(2S)-2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-cyclopropylpropanamide
CID 41117204
4-[4-[10-(4-chlorophenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]piperazin-1-yl]phenol
CID 2436629

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-imino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of 3-(4-chlorophenyl)-4-imino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-amine (CID 177437201) is 3-(4-chlorophenyl)-4-imino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for 3-(4-chlorophenyl)-4-imino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for 3-(4-chlorophenyl)-4-imino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-amine is [H]/N=c1\c2c3c(sc2nc(N)n1-c1ccc(Cl)cc1)CCCC3.
What is the InChIKey of 3-(4-chlorophenyl)-4-imino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-amine?
The InChIKey is ZBHQENRWYFUQJX-NBVRZTHBSA-N. The full InChI is InChI=1S/C16H15ClN4S/c17-9-5-7-10(8-6-9)21-14(18)13-11-3-1-2-4-12(11)22-15(13)20-16(21)19/h5-8,18H,1-4H2,(H2,19,20)/b18-14+.
What are the key properties of 3-(4-chlorophenyl)-4-imino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-amine?
3-(4-chlorophenyl)-4-imino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-amine has a molecular weight of 330.84 g/mol, XLogP of 3.68, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-imino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 177437201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).