methyl 3-[[(4-bromophenyl)methylideneamino]carbamothioylamino]benzoate

C16H14BrN3O2S — CID 1270917

IUPACmethyl 3-[[(4-bromophenyl)methylideneamino]carbamothioylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=S)NN=Cc2ccc(Br)cc2)c1
InChIInChI=1S/C16H14BrN3O2S/c1-22-15(21)12-3-2-4-14(9-12)19-16(23)20-18-10-11-5-7-13(17)8-6-11/h2-10H,1H3,(H2,19,20,23)
InChIKeyNUSBROYBLZGBOW-UHFFFAOYSA-N
MW392.28 g/mol
LogP3.56
Rot. Bonds4

About methyl 3-[[(4-bromophenyl)methylideneamino]carbamothioylamino]benzoate

methyl 3-[[(4-bromophenyl)methylideneamino]carbamothioylamino]benzoate (PubChem CID 1270917) has the molecular formula C16H14BrN3O2S and a molecular weight of 392.28 g/mol. Its IUPAC name is methyl 3-[[(4-bromophenyl)methylideneamino]carbamothioylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[(4-bromophenyl)methylideneamino]carbamothioylamino]benzoate
PubChem CID1270917
Molecular FormulaC16H14BrN3O2S
Molecular Weight392.28 g/mol
Exact Mass391.00
IUPAC Namemethyl 3-[[(4-bromophenyl)methylideneamino]carbamothioylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=S)NN=Cc2ccc(Br)cc2)c1
InChIInChI=1S/C16H14BrN3O2S/c1-22-15(21)12-3-2-4-14(9-12)19-16(23)20-18-10-11-5-7-13(17)8-6-11/h2-10H,1H3,(H2,19,20,23)
InChIKeyNUSBROYBLZGBOW-UHFFFAOYSA-N
XLogP3.56
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.28
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze methyl 3-[[(4-bromophenyl)methylideneamino]carbamothioylamino]benzoate with MolForge

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Related Compounds

methyl 3-[[(Z)-(4-methoxyphenyl)methylideneamino]carbamothioylamino]benzoate
CID 5397940
methyl 3-[(pyridin-3-ylmethylideneamino)carbamothioylamino]benzoate
CID 728286
1-[(4-bromophenyl)methylideneamino]-3-phenylthiourea
CID 909294
1-[(4-bromophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)thiourea
CID 4592343
1-[(E)-(4-methoxyphenyl)methylideneamino]-3-(3-methylphenyl)thiourea
CID 6898031
methyl 3-[[3-(4-bromoanilino)-3-oxopropanoyl]amino]benzoate
CID 108955494
methyl 3-[(3-fluoro-4-methylphenyl)carbamothioylamino]benzoate
CID 46627843
1-[(E)-[4-(4-bromophenoxy)phenyl]methylideneamino]-3-(4-methylphenyl)thiourea
CID 71698871
1-(4-bromophenyl)-3-[(E)-[4-(4-methylphenoxy)phenyl]methylideneamino]thiourea
CID 56970998
1-(3-chlorophenyl)-3-[(4-methoxyphenyl)methylideneamino]thiourea
CID 75087460
1-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-(3-methoxyphenyl)thiourea
CID 9256691
1-[(3-bromophenyl)methylideneamino]-3-(3-chlorophenyl)thiourea
CID 75087413

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(4-bromophenyl)methylideneamino]carbamothioylamino]benzoate?
The IUPAC name of methyl 3-[[(4-bromophenyl)methylideneamino]carbamothioylamino]benzoate (CID 1270917) is methyl 3-[[(4-bromophenyl)methylideneamino]carbamothioylamino]benzoate.
What is the SMILES notation for methyl 3-[[(4-bromophenyl)methylideneamino]carbamothioylamino]benzoate?
The canonical SMILES for methyl 3-[[(4-bromophenyl)methylideneamino]carbamothioylamino]benzoate is COC(=O)c1cccc(NC(=S)NN=Cc2ccc(Br)cc2)c1.
What is the InChIKey of methyl 3-[[(4-bromophenyl)methylideneamino]carbamothioylamino]benzoate?
The InChIKey is NUSBROYBLZGBOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3O2S/c1-22-15(21)12-3-2-4-14(9-12)19-16(23)20-18-10-11-5-7-13(17)8-6-11/h2-10H,1H3,(H2,19,20,23).
What are the key properties of methyl 3-[[(4-bromophenyl)methylideneamino]carbamothioylamino]benzoate?
methyl 3-[[(4-bromophenyl)methylideneamino]carbamothioylamino]benzoate has a molecular weight of 392.28 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(4-bromophenyl)methylideneamino]carbamothioylamino]benzoate is sourced from PubChem (CID 1270917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).