S-[[4-(4-chlorophenyl)-5-pyrimidin-4-yl-1H-imidazol-2-yl]] N-phenylcarbamothioate

C20H14ClN5OS — CID 54198860

IUPACS-[[4-(4-chlorophenyl)-5-pyrimidin-4-yl-1H-imidazol-2-yl]] N-phenylcarbamothioate
SMILESO=C(Nc1ccccc1)Sc1nc(-c2ccc(Cl)cc2)c(-c2ccncn2)[nH]1
InChIInChI=1S/C20H14ClN5OS/c21-14-8-6-13(7-9-14)17-18(16-10-11-22-12-23-16)26-19(25-17)28-20(27)24-15-4-2-1-3-5-15/h1-12H,(H,24,27)(H,25,26)
InChIKeyPNUINUHBZFFOLV-UHFFFAOYSA-N
MW407.89 g/mol
LogP5.51
Rot. Bonds4

About S-[[4-(4-chlorophenyl)-5-pyrimidin-4-yl-1H-imidazol-2-yl]] N-phenylcarbamothioate

S-[[4-(4-chlorophenyl)-5-pyrimidin-4-yl-1H-imidazol-2-yl]] N-phenylcarbamothioate (PubChem CID 54198860) has the molecular formula C20H14ClN5OS and a molecular weight of 407.89 g/mol. Its IUPAC name is S-[[4-(4-chlorophenyl)-5-pyrimidin-4-yl-1H-imidazol-2-yl]] N-phenylcarbamothioate.

Molecular Properties

Compound NameS-[[4-(4-chlorophenyl)-5-pyrimidin-4-yl-1H-imidazol-2-yl]] N-phenylcarbamothioate
PubChem CID54198860
Molecular FormulaC20H14ClN5OS
Molecular Weight407.89 g/mol
Exact Mass407.06
IUPAC NameS-[[4-(4-chlorophenyl)-5-pyrimidin-4-yl-1H-imidazol-2-yl]] N-phenylcarbamothioate
SMILESO=C(Nc1ccccc1)Sc1nc(-c2ccc(Cl)cc2)c(-c2ccncn2)[nH]1
InChIInChI=1S/C20H14ClN5OS/c21-14-8-6-13(7-9-14)17-18(16-10-11-22-12-23-16)26-19(25-17)28-20(27)24-15-4-2-1-3-5-15/h1-12H,(H,24,27)(H,25,26)
InChIKeyPNUINUHBZFFOLV-UHFFFAOYSA-N
XLogP5.51
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.89
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-(4-chlorophenyl)-5-pyrimidin-4-yl-1H-imidazol-2-yl]sulfanyl]acetonitrile
CID 54382447
S-pyrimidin-4-yl N-phenylcarbamothioate
CID 88546954
3-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-N-pyridin-4-ylpropanamide
CID 23861371
N-[2-[[5-(4-chlorophenyl)-4-phenyl-1H-imidazol-2-yl]sulfanyl]ethyl]benzamide
CID 69444262
2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-N-phenylacetamide
CID 1286376
N-[3-(2-tert-butyl-5-pyrimidin-4-yl-1H-imidazol-4-yl)-5-chlorophenyl]-1,1,1-trifluoromethanesulfonamide
CID 141350487
2-(2-chlorophenyl)-N-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1,2-oxazol-5-yl]acetamide
CID 25005874
N-[3-(2-tert-butyl-5-pyrimidin-4-yl-1H-imidazol-4-yl)-5-chlorophenyl]cyclopropanesulfonamide
CID 141292404
2-[2-(4-chlorophenyl)-4-pyridin-2-yl-1H-imidazol-5-yl]pyridine
CID 11099647
4-[4-(4-chlorophenyl)-2-phenyl-1H-imidazol-5-yl]pyridine
CID 10664282
S-(1H-benzimidazol-2-yl) N-(3,4-dichlorophenyl)carbamothioate
CID 1219925
N-(4-chlorophenyl)-2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide
CID 136687701

Frequently Asked Questions

What is the IUPAC name of S-[[4-(4-chlorophenyl)-5-pyrimidin-4-yl-1H-imidazol-2-yl]] N-phenylcarbamothioate?
The IUPAC name of S-[[4-(4-chlorophenyl)-5-pyrimidin-4-yl-1H-imidazol-2-yl]] N-phenylcarbamothioate (CID 54198860) is S-[[4-(4-chlorophenyl)-5-pyrimidin-4-yl-1H-imidazol-2-yl]] N-phenylcarbamothioate.
What is the SMILES notation for S-[[4-(4-chlorophenyl)-5-pyrimidin-4-yl-1H-imidazol-2-yl]] N-phenylcarbamothioate?
The canonical SMILES for S-[[4-(4-chlorophenyl)-5-pyrimidin-4-yl-1H-imidazol-2-yl]] N-phenylcarbamothioate is O=C(Nc1ccccc1)Sc1nc(-c2ccc(Cl)cc2)c(-c2ccncn2)[nH]1.
What is the InChIKey of S-[[4-(4-chlorophenyl)-5-pyrimidin-4-yl-1H-imidazol-2-yl]] N-phenylcarbamothioate?
The InChIKey is PNUINUHBZFFOLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN5OS/c21-14-8-6-13(7-9-14)17-18(16-10-11-22-12-23-16)26-19(25-17)28-20(27)24-15-4-2-1-3-5-15/h1-12H,(H,24,27)(H,25,26).
What are the key properties of S-[[4-(4-chlorophenyl)-5-pyrimidin-4-yl-1H-imidazol-2-yl]] N-phenylcarbamothioate?
S-[[4-(4-chlorophenyl)-5-pyrimidin-4-yl-1H-imidazol-2-yl]] N-phenylcarbamothioate has a molecular weight of 407.89 g/mol, XLogP of 5.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[4-(4-chlorophenyl)-5-pyrimidin-4-yl-1H-imidazol-2-yl]] N-phenylcarbamothioate is sourced from PubChem (CID 54198860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).