[4-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl] thiocyanate

C19H11ClN4S2 — CID 21012078

IUPAC[4-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl] thiocyanate
SMILESN#CSc1ccc(Nc2ncnc3scc(-c4ccc(Cl)cc4)c23)cc1
InChIInChI=1S/C19H11ClN4S2/c20-13-3-1-12(2-4-13)16-9-25-19-17(16)18(22-11-23-19)24-14-5-7-15(8-6-14)26-10-21/h1-9,11H,(H,22,23,24)
InChIKeyGCPHCJQUBFBVSR-UHFFFAOYSA-N
MW394.91 g/mol
LogP6.33
Rot. Bonds4

About [4-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl] thiocyanate

[4-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl] thiocyanate (PubChem CID 21012078) has the molecular formula C19H11ClN4S2 and a molecular weight of 394.91 g/mol. Its IUPAC name is [4-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl] thiocyanate.

Molecular Properties

Compound Name[4-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl] thiocyanate
PubChem CID21012078
Molecular FormulaC19H11ClN4S2
Molecular Weight394.91 g/mol
Exact Mass394.01
IUPAC Name[4-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl] thiocyanate
SMILESN#CSc1ccc(Nc2ncnc3scc(-c4ccc(Cl)cc4)c23)cc1
InChIInChI=1S/C19H11ClN4S2/c20-13-3-1-12(2-4-13)16-9-25-19-17(16)18(22-11-23-19)24-14-5-7-15(8-6-14)26-10-21/h1-9,11H,(H,22,23,24)
InChIKeyGCPHCJQUBFBVSR-UHFFFAOYSA-N
XLogP6.33
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.91
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

5-(4-chlorophenyl)-N-(3,5-dimethylphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 3820162
5-(4-chlorophenyl)-N-[4-(difluoromethoxy)phenyl]thieno[2,3-d]pyrimidin-4-amine
CID 2401377
5-(4-chlorophenyl)-N-(2,6-dichlorophenyl)thieno[2,3-d]pyrimidin-4-amine
CID 28695571
N-(3-chloro-4-methoxyphenyl)-5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-amine
CID 20964581
5-(4-chlorophenyl)-N-(4-hexoxyphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 21012220
N-(2-chlorophenyl)-5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-amine
CID 21009623
N-(3-chloro-4-fluorophenyl)-5-phenylthieno[2,3-d]pyrimidin-4-amine
CID 7574829
N-(5-chloro-2-methylphenyl)-5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-amine
CID 21009781
[4-[[6-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl] thiocyanate
CID 21012084
3-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid
CID 20997842
4-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
CID 21010204
5-(4-chlorophenyl)-N-[(4-methylphenyl)methyl]thieno[2,3-d]pyrimidin-4-amine
CID 17010811

Frequently Asked Questions

What is the IUPAC name of [4-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl] thiocyanate?
The IUPAC name of [4-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl] thiocyanate (CID 21012078) is [4-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl] thiocyanate.
What is the SMILES notation for [4-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl] thiocyanate?
The canonical SMILES for [4-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl] thiocyanate is N#CSc1ccc(Nc2ncnc3scc(-c4ccc(Cl)cc4)c23)cc1.
What is the InChIKey of [4-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl] thiocyanate?
The InChIKey is GCPHCJQUBFBVSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11ClN4S2/c20-13-3-1-12(2-4-13)16-9-25-19-17(16)18(22-11-23-19)24-14-5-7-15(8-6-14)26-10-21/h1-9,11H,(H,22,23,24).
What are the key properties of [4-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl] thiocyanate?
[4-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl] thiocyanate has a molecular weight of 394.91 g/mol, XLogP of 6.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl] thiocyanate is sourced from PubChem (CID 21012078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).