1-methyl-3-(4-nitrophenyl)thiourea

C8H9N3O2S — CID 2957676

IUPAC1-methyl-3-(4-nitrophenyl)thiourea
SMILESCNC(=S)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C8H9N3O2S/c1-9-8(14)10-6-2-4-7(5-3-6)11(12)13/h2-5H,1H3,(H2,9,10,14)
InChIKeyIZLUBBFCORMPHF-UHFFFAOYSA-N
MW211.25 g/mol
LogP1.51
Rot. Bonds2

About 1-methyl-3-(4-nitrophenyl)thiourea

1-methyl-3-(4-nitrophenyl)thiourea (PubChem CID 2957676) has the molecular formula C8H9N3O2S and a molecular weight of 211.25 g/mol. Its IUPAC name is 1-methyl-3-(4-nitrophenyl)thiourea.

Molecular Properties

Compound Name1-methyl-3-(4-nitrophenyl)thiourea
PubChem CID2957676
Molecular FormulaC8H9N3O2S
Molecular Weight211.25 g/mol
Exact Mass211.04
IUPAC Name1-methyl-3-(4-nitrophenyl)thiourea
SMILESCNC(=S)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C8H9N3O2S/c1-9-8(14)10-6-2-4-7(5-3-6)11(12)13/h2-5H,1H3,(H2,9,10,14)
InChIKeyIZLUBBFCORMPHF-UHFFFAOYSA-N
XLogP1.51
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.25
LogP ≤ 51.51
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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Related Compounds

1-(4-methoxyphenyl)-3-(4-nitrophenyl)thiourea
CID 13237599
2,2-dimethyl-N-[(4-nitrophenyl)carbamothioyl]propanamide
CID 2983548
4-[(4-nitrophenyl)carbamothioylamino]benzamide
CID 2956829
1-(3,5-dimethoxyphenyl)-3-(4-nitrophenyl)thiourea
CID 2955660
1-(4-nitrophenyl)-3-(1H-pyrrol-3-yl)thiourea
CID 141161787
N-[(4-nitrophenyl)carbamothioyl]butanamide
CID 3383116
N-[4-(methylcarbamothioylamino)phenyl]acetamide
CID 7941957
1-[2,6-di(propan-2-yl)phenyl]-3-(4-nitrophenyl)thiourea
CID 2954978
1-(2-methylsulfanylphenyl)-3-(4-nitrophenyl)thiourea
CID 2956868
1-[(2R)-1-hydroxybutan-2-yl]-3-(4-nitrophenyl)thiourea
CID 8624708
1-(3-methoxypropyl)-3-(4-nitrophenyl)thiourea
CID 8624584
tert-butyl N-[(4-nitrophenyl)carbamothioylamino]carbamate
CID 7987756

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(4-nitrophenyl)thiourea?
The IUPAC name of 1-methyl-3-(4-nitrophenyl)thiourea (CID 2957676) is 1-methyl-3-(4-nitrophenyl)thiourea.
What is the SMILES notation for 1-methyl-3-(4-nitrophenyl)thiourea?
The canonical SMILES for 1-methyl-3-(4-nitrophenyl)thiourea is CNC(=S)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-methyl-3-(4-nitrophenyl)thiourea?
The InChIKey is IZLUBBFCORMPHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O2S/c1-9-8(14)10-6-2-4-7(5-3-6)11(12)13/h2-5H,1H3,(H2,9,10,14).
What are the key properties of 1-methyl-3-(4-nitrophenyl)thiourea?
1-methyl-3-(4-nitrophenyl)thiourea has a molecular weight of 211.25 g/mol, XLogP of 1.51, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(4-nitrophenyl)thiourea is sourced from PubChem (CID 2957676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).