1-(2-nitroanilino)-3-(2-phenylethyl)thiourea

C15H16N4O2S — CID 5239078

IUPAC1-(2-nitroanilino)-3-(2-phenylethyl)thiourea
SMILESO=[N+]([O-])c1ccccc1NNC(=S)NCCc1ccccc1
InChIInChI=1S/C15H16N4O2S/c20-19(21)14-9-5-4-8-13(14)17-18-15(22)16-11-10-12-6-2-1-3-7-12/h1-9,17H,10-11H2,(H2,16,18,22)
InChIKeyRQXLWPZQAYCZTL-UHFFFAOYSA-N
MW316.39 g/mol
LogP2.63
Rot. Bonds6

About 1-(2-nitroanilino)-3-(2-phenylethyl)thiourea

1-(2-nitroanilino)-3-(2-phenylethyl)thiourea (PubChem CID 5239078) has the molecular formula C15H16N4O2S and a molecular weight of 316.39 g/mol. Its IUPAC name is 1-(2-nitroanilino)-3-(2-phenylethyl)thiourea.

Molecular Properties

Compound Name1-(2-nitroanilino)-3-(2-phenylethyl)thiourea
PubChem CID5239078
Molecular FormulaC15H16N4O2S
Molecular Weight316.39 g/mol
Exact Mass316.10
IUPAC Name1-(2-nitroanilino)-3-(2-phenylethyl)thiourea
SMILESO=[N+]([O-])c1ccccc1NNC(=S)NCCc1ccccc1
InChIInChI=1S/C15H16N4O2S/c20-19(21)14-9-5-4-8-13(14)17-18-15(22)16-11-10-12-6-2-1-3-7-12/h1-9,17H,10-11H2,(H2,16,18,22)
InChIKeyRQXLWPZQAYCZTL-UHFFFAOYSA-N
XLogP2.63
TPSA79.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 52.63
H-Bond Donors ≤ 53
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-(3-methylsulfanylpropyl)-3-(2-nitroanilino)thiourea
CID 7942638
1-(4,5-dimethyl-2-nitrophenyl)-3-(2-phenylethyl)thiourea
CID 23819141
2-[(2-nitrobenzoyl)carbamothioylamino]-N-(2-phenylethyl)benzamide
CID 4929909
4-[2-(2-nitroanilino)ethyl]phenol
CID 47361180
1-benzyl-3-(2-nitro-4-sulfamoylanilino)thiourea
CID 3404189
4-[2-(2-phenylethylcarbamothioyl)hydrazinyl]benzoic acid
CID 8655317
N-[2-(2-nitroanilino)ethyl]-3-phenylpropanamide
CID 9278055
N'-(2-nitrophenyl)benzohydrazide
CID 3718054
N-[(2-nitrophenyl)methyl]-2-phenylethanamine
CID 2063752
1-(2-methylphenyl)-3-(2-phenylethylcarbamothioylamino)thiourea
CID 8618240
N-[2-(4-methoxyphenyl)ethyl]-N'-(2-nitrophenyl)oxamide
CID 7585365
1-methyl-3-[2-(4-nitrophenyl)ethyl]thiourea
CID 141036087

Frequently Asked Questions

What is the IUPAC name of 1-(2-nitroanilino)-3-(2-phenylethyl)thiourea?
The IUPAC name of 1-(2-nitroanilino)-3-(2-phenylethyl)thiourea (CID 5239078) is 1-(2-nitroanilino)-3-(2-phenylethyl)thiourea.
What is the SMILES notation for 1-(2-nitroanilino)-3-(2-phenylethyl)thiourea?
The canonical SMILES for 1-(2-nitroanilino)-3-(2-phenylethyl)thiourea is O=[N+]([O-])c1ccccc1NNC(=S)NCCc1ccccc1.
What is the InChIKey of 1-(2-nitroanilino)-3-(2-phenylethyl)thiourea?
The InChIKey is RQXLWPZQAYCZTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O2S/c20-19(21)14-9-5-4-8-13(14)17-18-15(22)16-11-10-12-6-2-1-3-7-12/h1-9,17H,10-11H2,(H2,16,18,22).
What are the key properties of 1-(2-nitroanilino)-3-(2-phenylethyl)thiourea?
1-(2-nitroanilino)-3-(2-phenylethyl)thiourea has a molecular weight of 316.39 g/mol, XLogP of 2.63, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-nitroanilino)-3-(2-phenylethyl)thiourea is sourced from PubChem (CID 5239078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).