1-[(2-aminophenyl)methyl]-3-(4-nitrophenyl)thiourea

C14H14N4O2S — CID 167472805

IUPAC1-[(2-aminophenyl)methyl]-3-(4-nitrophenyl)thiourea
SMILESNc1ccccc1CNC(=S)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H14N4O2S/c15-13-4-2-1-3-10(13)9-16-14(21)17-11-5-7-12(8-6-11)18(19)20/h1-8H,9,15H2,(H2,16,17,21)
InChIKeyLEWXVYRWIWAZAB-UHFFFAOYSA-N
MW302.36 g/mol
LogP2.66
Rot. Bonds4

About 1-[(2-aminophenyl)methyl]-3-(4-nitrophenyl)thiourea

1-[(2-aminophenyl)methyl]-3-(4-nitrophenyl)thiourea (PubChem CID 167472805) has the molecular formula C14H14N4O2S and a molecular weight of 302.36 g/mol. Its IUPAC name is 1-[(2-aminophenyl)methyl]-3-(4-nitrophenyl)thiourea.

Molecular Properties

Compound Name1-[(2-aminophenyl)methyl]-3-(4-nitrophenyl)thiourea
PubChem CID167472805
Molecular FormulaC14H14N4O2S
Molecular Weight302.36 g/mol
Exact Mass302.08
IUPAC Name1-[(2-aminophenyl)methyl]-3-(4-nitrophenyl)thiourea
SMILESNc1ccccc1CNC(=S)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H14N4O2S/c15-13-4-2-1-3-10(13)9-16-14(21)17-11-5-7-12(8-6-11)18(19)20/h1-8H,9,15H2,(H2,16,17,21)
InChIKeyLEWXVYRWIWAZAB-UHFFFAOYSA-N
XLogP2.66
TPSA93.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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-[(4-nitrophenyl)methyl]-3-phenylthiourea
CID 135077106
1-(2,2-diphenylethyl)-3-(4-nitrophenyl)thiourea
CID 8658929
1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-(4-nitrophenyl)thiourea
CID 19324990
N-[(2-aminophenyl)methyl]-2-(4-nitrophenoxy)acetamide
CID 52940822
2-[2-(aminomethyl)phenyl]-N-(4-nitrophenyl)acetamide
CID 81311332
1-(3-methoxypropyl)-3-(4-nitrophenyl)thiourea
CID 8624584
1-(N-benzylanilino)-3-(4-nitrophenyl)thiourea
CID 8625173
1-methyl-3-(4-nitrophenyl)thiourea
CID 2957676
1-(naphthalen-1-ylmethyl)-3-(4-nitrophenyl)urea
CID 112840095
N-[[4-(hydrazinecarbonyl)phenyl]carbamothioyl]-4-nitrobenzamide
CID 10043987
dimethyl-[(1S)-2-[(4-nitrophenyl)carbamothioylamino]-1-phenylethyl]azanium
CID 8659697
4-[(4-nitrophenyl)carbamothioylamino]benzamide
CID 2956829

Frequently Asked Questions

What is the IUPAC name of 1-[(2-aminophenyl)methyl]-3-(4-nitrophenyl)thiourea?
The IUPAC name of 1-[(2-aminophenyl)methyl]-3-(4-nitrophenyl)thiourea (CID 167472805) is 1-[(2-aminophenyl)methyl]-3-(4-nitrophenyl)thiourea.
What is the SMILES notation for 1-[(2-aminophenyl)methyl]-3-(4-nitrophenyl)thiourea?
The canonical SMILES for 1-[(2-aminophenyl)methyl]-3-(4-nitrophenyl)thiourea is Nc1ccccc1CNC(=S)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[(2-aminophenyl)methyl]-3-(4-nitrophenyl)thiourea?
The InChIKey is LEWXVYRWIWAZAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O2S/c15-13-4-2-1-3-10(13)9-16-14(21)17-11-5-7-12(8-6-11)18(19)20/h1-8H,9,15H2,(H2,16,17,21).
What are the key properties of 1-[(2-aminophenyl)methyl]-3-(4-nitrophenyl)thiourea?
1-[(2-aminophenyl)methyl]-3-(4-nitrophenyl)thiourea has a molecular weight of 302.36 g/mol, XLogP of 2.66, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-aminophenyl)methyl]-3-(4-nitrophenyl)thiourea is sourced from PubChem (CID 167472805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).