1-(4-bromo-2-methylphenyl)-3-[diethoxyphosphinothioyl(methyl)amino]thiourea

C13H21BrN3O2PS2 — CID 134119818

IUPAC1-(4-bromo-2-methylphenyl)-3-[diethoxyphosphinothioyl(methyl)amino]thiourea
SMILESCCOP(=S)(OCC)N(C)NC(=S)Nc1ccc(Br)cc1C
InChIInChI=1S/C13H21BrN3O2PS2/c1-5-18-20(22,19-6-2)17(4)16-13(21)15-12-8-7-11(14)9-10(12)3/h7-9H,5-6H2,1-4H3,(H2,15,16,21)
InChIKeyWHZFRTZAYUJNJF-UHFFFAOYSA-N
MW426.34 g/mol
LogP4.19
Rot. Bonds7

About 1-(4-bromo-2-methylphenyl)-3-[diethoxyphosphinothioyl(methyl)amino]thiourea

1-(4-bromo-2-methylphenyl)-3-[diethoxyphosphinothioyl(methyl)amino]thiourea (PubChem CID 134119818) has the molecular formula C13H21BrN3O2PS2 and a molecular weight of 426.34 g/mol. Its IUPAC name is 1-(4-bromo-2-methylphenyl)-3-[diethoxyphosphinothioyl(methyl)amino]thiourea.

Molecular Properties

Compound Name1-(4-bromo-2-methylphenyl)-3-[diethoxyphosphinothioyl(methyl)amino]thiourea
PubChem CID134119818
Molecular FormulaC13H21BrN3O2PS2
Molecular Weight426.34 g/mol
Exact Mass425.00
IUPAC Name1-(4-bromo-2-methylphenyl)-3-[diethoxyphosphinothioyl(methyl)amino]thiourea
SMILESCCOP(=S)(OCC)N(C)NC(=S)Nc1ccc(Br)cc1C
InChIInChI=1S/C13H21BrN3O2PS2/c1-5-18-20(22,19-6-2)17(4)16-13(21)15-12-8-7-11(14)9-10(12)3/h7-9H,5-6H2,1-4H3,(H2,15,16,21)
InChIKeyWHZFRTZAYUJNJF-UHFFFAOYSA-N
XLogP4.19
TPSA45.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.34
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromo-2-methylphenyl)-3-ethylthiourea
CID 8682351
1-amino-3-(4-bromo-2-methylphenyl)thiourea
CID 28934698
1-(4-bromo-2-methylphenyl)-3-(4-butan-2-ylphenyl)thiourea
CID 17269929
N-(4-bromo-2-methylphenyl)-2-(4-ethoxyphenoxy)acetamide
CID 7613552
N-(4-bromo-2-methylphenyl)-2,2-dimethylbutanamide
CID 4634905
1-(4-bromo-2-methylphenyl)-3-(3-phenylpropyl)thiourea
CID 124748997
N-[(4-bromo-2-methylphenyl)carbamothioyl]-3-chloro-4-ethoxybenzamide
CID 1016921
methyl 6-[(4-bromo-2-methylphenyl)carbamothioylamino]hexanoate
CID 8682365
N-(4-bromo-2-methylphenyl)-2-(diethylamino)-2-phenylacetamide
CID 56538096
1-(4-bromo-2-methylphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)thiourea
CID 7210075
1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(4-bromo-2-methylphenyl)thiourea
CID 11919348
N'-(4-bromo-2-methylphenyl)-N-hexyloxamide
CID 47148018

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-methylphenyl)-3-[diethoxyphosphinothioyl(methyl)amino]thiourea?
The IUPAC name of 1-(4-bromo-2-methylphenyl)-3-[diethoxyphosphinothioyl(methyl)amino]thiourea (CID 134119818) is 1-(4-bromo-2-methylphenyl)-3-[diethoxyphosphinothioyl(methyl)amino]thiourea.
What is the SMILES notation for 1-(4-bromo-2-methylphenyl)-3-[diethoxyphosphinothioyl(methyl)amino]thiourea?
The canonical SMILES for 1-(4-bromo-2-methylphenyl)-3-[diethoxyphosphinothioyl(methyl)amino]thiourea is CCOP(=S)(OCC)N(C)NC(=S)Nc1ccc(Br)cc1C.
What is the InChIKey of 1-(4-bromo-2-methylphenyl)-3-[diethoxyphosphinothioyl(methyl)amino]thiourea?
The InChIKey is WHZFRTZAYUJNJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN3O2PS2/c1-5-18-20(22,19-6-2)17(4)16-13(21)15-12-8-7-11(14)9-10(12)3/h7-9H,5-6H2,1-4H3,(H2,15,16,21).
What are the key properties of 1-(4-bromo-2-methylphenyl)-3-[diethoxyphosphinothioyl(methyl)amino]thiourea?
1-(4-bromo-2-methylphenyl)-3-[diethoxyphosphinothioyl(methyl)amino]thiourea has a molecular weight of 426.34 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-methylphenyl)-3-[diethoxyphosphinothioyl(methyl)amino]thiourea is sourced from PubChem (CID 134119818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).