1-(4-chloro-3-nitrophenyl)-3-(1-phenylethyl)thiourea

C15H14ClN3O2S — CID 17266379

IUPAC1-(4-chloro-3-nitrophenyl)-3-(1-phenylethyl)thiourea
SMILESCC(NC(=S)Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C15H14ClN3O2S/c1-10(11-5-3-2-4-6-11)17-15(22)18-12-7-8-13(16)14(9-12)19(20)21/h2-10H,1H3,(H2,17,18,22)
InChIKeyKKKRBDQAMOYZSN-UHFFFAOYSA-N
MW335.82 g/mol
LogP4.30
Rot. Bonds4

About 1-(4-chloro-3-nitrophenyl)-3-(1-phenylethyl)thiourea

1-(4-chloro-3-nitrophenyl)-3-(1-phenylethyl)thiourea (PubChem CID 17266379) has the molecular formula C15H14ClN3O2S and a molecular weight of 335.82 g/mol. Its IUPAC name is 1-(4-chloro-3-nitrophenyl)-3-(1-phenylethyl)thiourea.

Molecular Properties

Compound Name1-(4-chloro-3-nitrophenyl)-3-(1-phenylethyl)thiourea
PubChem CID17266379
Molecular FormulaC15H14ClN3O2S
Molecular Weight335.82 g/mol
Exact Mass335.05
IUPAC Name1-(4-chloro-3-nitrophenyl)-3-(1-phenylethyl)thiourea
SMILESCC(NC(=S)Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C15H14ClN3O2S/c1-10(11-5-3-2-4-6-11)17-15(22)18-12-7-8-13(16)14(9-12)19(20)21/h2-10H,1H3,(H2,17,18,22)
InChIKeyKKKRBDQAMOYZSN-UHFFFAOYSA-N
XLogP4.30
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.82
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-nitrophenyl)-3-(1-phenylethyl)thiourea?
The IUPAC name of 1-(4-chloro-3-nitrophenyl)-3-(1-phenylethyl)thiourea (CID 17266379) is 1-(4-chloro-3-nitrophenyl)-3-(1-phenylethyl)thiourea.
What is the SMILES notation for 1-(4-chloro-3-nitrophenyl)-3-(1-phenylethyl)thiourea?
The canonical SMILES for 1-(4-chloro-3-nitrophenyl)-3-(1-phenylethyl)thiourea is CC(NC(=S)Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1.
What is the InChIKey of 1-(4-chloro-3-nitrophenyl)-3-(1-phenylethyl)thiourea?
The InChIKey is KKKRBDQAMOYZSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O2S/c1-10(11-5-3-2-4-6-11)17-15(22)18-12-7-8-13(16)14(9-12)19(20)21/h2-10H,1H3,(H2,17,18,22).
What are the key properties of 1-(4-chloro-3-nitrophenyl)-3-(1-phenylethyl)thiourea?
1-(4-chloro-3-nitrophenyl)-3-(1-phenylethyl)thiourea has a molecular weight of 335.82 g/mol, XLogP of 4.30, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-nitrophenyl)-3-(1-phenylethyl)thiourea is sourced from PubChem (CID 17266379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).