1-(2-chloro-5-nitrophenyl)-3-[(S)-phenyl(pyridin-4-yl)methyl]thiourea

C19H15ClN4O2S — CID 9233103

IUPAC1-(2-chloro-5-nitrophenyl)-3-[(S)-phenyl(pyridin-4-yl)methyl]thiourea
SMILESO=[N+]([O-])c1ccc(Cl)c(NC(=S)N[C@@H](c2ccccc2)c2ccncc2)c1
InChIInChI=1S/C19H15ClN4O2S/c20-16-7-6-15(24(25)26)12-17(16)22-19(27)23-18(13-4-2-1-3-5-13)14-8-10-21-11-9-14/h1-12,18H,(H2,22,23,27)/t18-/m0/s1
InChIKeyUESZWBHNNFDGRG-SFHVURJKSA-N
MW398.88 g/mol
LogP4.72
Rot. Bonds5

About 1-(2-chloro-5-nitrophenyl)-3-[(S)-phenyl(pyridin-4-yl)methyl]thiourea

1-(2-chloro-5-nitrophenyl)-3-[(S)-phenyl(pyridin-4-yl)methyl]thiourea (PubChem CID 9233103) has the molecular formula C19H15ClN4O2S and a molecular weight of 398.88 g/mol. Its IUPAC name is 1-(2-chloro-5-nitrophenyl)-3-[(S)-phenyl(pyridin-4-yl)methyl]thiourea.

Molecular Properties

Compound Name1-(2-chloro-5-nitrophenyl)-3-[(S)-phenyl(pyridin-4-yl)methyl]thiourea
PubChem CID9233103
Molecular FormulaC19H15ClN4O2S
Molecular Weight398.88 g/mol
Exact Mass398.06
IUPAC Name1-(2-chloro-5-nitrophenyl)-3-[(S)-phenyl(pyridin-4-yl)methyl]thiourea
SMILESO=[N+]([O-])c1ccc(Cl)c(NC(=S)N[C@@H](c2ccccc2)c2ccncc2)c1
InChIInChI=1S/C19H15ClN4O2S/c20-16-7-6-15(24(25)26)12-17(16)22-19(27)23-18(13-4-2-1-3-5-13)14-8-10-21-11-9-14/h1-12,18H,(H2,22,23,27)/t18-/m0/s1
InChIKeyUESZWBHNNFDGRG-SFHVURJKSA-N
XLogP4.72
TPSA80.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.88
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(2-chloro-5-nitrophenyl)-3-[(1S)-1-(4-phenylphenyl)ethyl]thiourea
CID 7943742
1-(2-chloro-5-nitrophenyl)-3-[(2S)-4-phenylbutan-2-yl]thiourea
CID 7942864
1-(2-chloro-5-nitrophenyl)-3-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]thiourea
CID 8564132
1-(3-chloro-2-methylphenyl)-3-[(S)-phenyl(pyridin-4-yl)methyl]thiourea
CID 9232692
1-(2-chloro-5-nitrophenyl)-3-[(1S)-1-(furan-2-yl)ethyl]thiourea
CID 9283923
1-(2-chloro-5-nitrophenyl)-3-(pyridin-3-ylmethyl)thiourea
CID 7942423
2-chloro-5-nitro-N-(2-phenylpropyl)aniline
CID 43718780
1-(3-chloro-4-methylphenyl)-3-[(S)-phenyl(pyridin-4-yl)methyl]thiourea
CID 9232815
1-acetamido-3-(2-chloro-5-nitrophenyl)thiourea
CID 7942937
5-nitro-2-[[(S)-phenyl(pyridin-4-yl)methyl]amino]benzonitrile
CID 9340511
1-(2-chloro-5-nitrophenyl)-3-(4-methylphenyl)thiourea
CID 17283738
1-(3-bromophenyl)-3-[(R)-phenyl(pyridin-4-yl)methyl]thiourea
CID 9236941

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-nitrophenyl)-3-[(S)-phenyl(pyridin-4-yl)methyl]thiourea?
The IUPAC name of 1-(2-chloro-5-nitrophenyl)-3-[(S)-phenyl(pyridin-4-yl)methyl]thiourea (CID 9233103) is 1-(2-chloro-5-nitrophenyl)-3-[(S)-phenyl(pyridin-4-yl)methyl]thiourea.
What is the SMILES notation for 1-(2-chloro-5-nitrophenyl)-3-[(S)-phenyl(pyridin-4-yl)methyl]thiourea?
The canonical SMILES for 1-(2-chloro-5-nitrophenyl)-3-[(S)-phenyl(pyridin-4-yl)methyl]thiourea is O=[N+]([O-])c1ccc(Cl)c(NC(=S)N[C@@H](c2ccccc2)c2ccncc2)c1.
What is the InChIKey of 1-(2-chloro-5-nitrophenyl)-3-[(S)-phenyl(pyridin-4-yl)methyl]thiourea?
The InChIKey is UESZWBHNNFDGRG-SFHVURJKSA-N. The full InChI is InChI=1S/C19H15ClN4O2S/c20-16-7-6-15(24(25)26)12-17(16)22-19(27)23-18(13-4-2-1-3-5-13)14-8-10-21-11-9-14/h1-12,18H,(H2,22,23,27)/t18-/m0/s1.
What are the key properties of 1-(2-chloro-5-nitrophenyl)-3-[(S)-phenyl(pyridin-4-yl)methyl]thiourea?
1-(2-chloro-5-nitrophenyl)-3-[(S)-phenyl(pyridin-4-yl)methyl]thiourea has a molecular weight of 398.88 g/mol, XLogP of 4.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-nitrophenyl)-3-[(S)-phenyl(pyridin-4-yl)methyl]thiourea is sourced from PubChem (CID 9233103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).