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

C10H13N3O2S — CID 174381000

IUPAC1-ethyl-1-methyl-3-(4-nitrophenyl)thiourea
SMILESCCN(C)C(=S)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H13N3O2S/c1-3-12(2)10(16)11-8-4-6-9(7-5-8)13(14)15/h4-7H,3H2,1-2H3,(H,11,16)
InChIKeyFXUPQDXLXIUTHU-UHFFFAOYSA-N
MW239.30 g/mol
LogP2.24
Rot. Bonds3

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

1-ethyl-1-methyl-3-(4-nitrophenyl)thiourea (PubChem CID 174381000) has the molecular formula C10H13N3O2S and a molecular weight of 239.30 g/mol. Its IUPAC name is 1-ethyl-1-methyl-3-(4-nitrophenyl)thiourea.

Molecular Properties

Compound Name1-ethyl-1-methyl-3-(4-nitrophenyl)thiourea
PubChem CID174381000
Molecular FormulaC10H13N3O2S
Molecular Weight239.30 g/mol
Exact Mass239.07
IUPAC Name1-ethyl-1-methyl-3-(4-nitrophenyl)thiourea
SMILESCCN(C)C(=S)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H13N3O2S/c1-3-12(2)10(16)11-8-4-6-9(7-5-8)13(14)15/h4-7H,3H2,1-2H3,(H,11,16)
InChIKeyFXUPQDXLXIUTHU-UHFFFAOYSA-N
XLogP2.24
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 52.24
H-Bond Donors ≤ 51
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-methyl-3-(4-nitrophenyl)-1-(thiophen-2-ylmethyl)thiourea
CID 8681187
1-methyl-1-[(4-methylsulfanylphenyl)methyl]-3-(4-nitrophenyl)thiourea
CID 8682932
1-methyl-3-(4-nitrophenyl)thiourea
CID 2957676
2-ethyl-N-(4-nitrophenyl)butanamide
CID 2931276
(1Z)-1-(dimethylaminomethylidene)-3-(4-nitrophenyl)thiourea
CID 58914629
1-[(2S)-butan-2-yl]-1-methyl-3-(4-nitrophenyl)urea
CID 94031767
1-(2-chloroethyl)-1-methyl-3-(4-nitrophenyl)urea
CID 106441668
dimethyl-[1-(4-nitroanilino)propylidene]azanium
CID 21440501
N-[(4-nitrophenyl)carbamothioyl]butanamide
CID 3383116
1-methanehydrazonoyl-3-(4-nitrophenyl)-1-phenylthiourea
CID 71390613
1-[(2R)-1-hydroxybutan-2-yl]-3-(4-nitrophenyl)thiourea
CID 8624708
4-(ethylamino)-N-(4-nitrophenyl)benzamide
CID 62165605

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-1-methyl-3-(4-nitrophenyl)thiourea?
The IUPAC name of 1-ethyl-1-methyl-3-(4-nitrophenyl)thiourea (CID 174381000) is 1-ethyl-1-methyl-3-(4-nitrophenyl)thiourea.
What is the SMILES notation for 1-ethyl-1-methyl-3-(4-nitrophenyl)thiourea?
The canonical SMILES for 1-ethyl-1-methyl-3-(4-nitrophenyl)thiourea is CCN(C)C(=S)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-ethyl-1-methyl-3-(4-nitrophenyl)thiourea?
The InChIKey is FXUPQDXLXIUTHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O2S/c1-3-12(2)10(16)11-8-4-6-9(7-5-8)13(14)15/h4-7H,3H2,1-2H3,(H,11,16).
What are the key properties of 1-ethyl-1-methyl-3-(4-nitrophenyl)thiourea?
1-ethyl-1-methyl-3-(4-nitrophenyl)thiourea has a molecular weight of 239.30 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1-methyl-3-(4-nitrophenyl)thiourea is sourced from PubChem (CID 174381000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).