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

C16H12Cl3N3S — CID 23794696

IUPACN-(2,4,5-trichlorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESClc1cc(Cl)c(Nc2ncnc3sc4c(c23)CCCC4)cc1Cl
InChIInChI=1S/C16H12Cl3N3S/c17-9-5-11(19)12(6-10(9)18)22-15-14-8-3-1-2-4-13(8)23-16(14)21-7-20-15/h5-7H,1-4H2,(H,20,21,22)
InChIKeyWYBXUCIZQWPPKR-UHFFFAOYSA-N
MW384.72 g/mol
LogP6.27
Rot. Bonds2

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

N-(2,4,5-trichlorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (PubChem CID 23794696) has the molecular formula C16H12Cl3N3S and a molecular weight of 384.72 g/mol. Its IUPAC name is N-(2,4,5-trichlorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(2,4,5-trichlorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
PubChem CID23794696
Molecular FormulaC16H12Cl3N3S
Molecular Weight384.72 g/mol
Exact Mass382.98
IUPAC NameN-(2,4,5-trichlorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESClc1cc(Cl)c(Nc2ncnc3sc4c(c23)CCCC4)cc1Cl
InChIInChI=1S/C16H12Cl3N3S/c17-9-5-11(19)12(6-10(9)18)22-15-14-8-3-1-2-4-13(8)23-16(14)21-7-20-15/h5-7H,1-4H2,(H,20,21,22)
InChIKeyWYBXUCIZQWPPKR-UHFFFAOYSA-N
XLogP6.27
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.72
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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

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Related Compounds

N-(5-chloro-2-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 21009767
N-(4-chloro-2-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 15994565
N-(4-chlorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 713708
N-(3-chlorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 831273
N-(5-chloro-2-methylphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 35477819
5-methyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)phenol
CID 4842959
2-amino-4-chloro-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzenethiol;3,3-difluoroazetidine-1-carbaldehyde
CID 144966876
2-amino-4-chloro-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzenethiol;4-oxopiperidine-1-carbaldehyde
CID 144966924
N-(1,5-dimethylpyrazol-3-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 133422810
N-quinolin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 4088849
2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)-N-(2,4,5-trichlorophenyl)acetamide
CID 3137185
N-(5-bromo-2-pyridinyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 3771723

Frequently Asked Questions

What is the IUPAC name of N-(2,4,5-trichlorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-(2,4,5-trichlorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (CID 23794696) is N-(2,4,5-trichlorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-(2,4,5-trichlorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-(2,4,5-trichlorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is Clc1cc(Cl)c(Nc2ncnc3sc4c(c23)CCCC4)cc1Cl.
What is the InChIKey of N-(2,4,5-trichlorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The InChIKey is WYBXUCIZQWPPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl3N3S/c17-9-5-11(19)12(6-10(9)18)22-15-14-8-3-1-2-4-13(8)23-16(14)21-7-20-15/h5-7H,1-4H2,(H,20,21,22).
What are the key properties of N-(2,4,5-trichlorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
N-(2,4,5-trichlorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine has a molecular weight of 384.72 g/mol, XLogP of 6.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4,5-trichlorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 23794696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).