methyl N-[(4-bromophenyl)carbamothioylamino]carbamate

C9H10BrN3O2S — CID 971874

IUPACmethyl N-[(4-bromophenyl)carbamothioylamino]carbamate
SMILESCOC(=O)NNC(=S)Nc1ccc(Br)cc1
InChIInChI=1S/C9H10BrN3O2S/c1-15-9(14)13-12-8(16)11-7-4-2-6(10)3-5-7/h2-5H,1H3,(H,13,14)(H2,11,12,16)
InChIKeyFVAWDQADUKXFRJ-UHFFFAOYSA-N
MW304.17 g/mol
LogP2.01
Rot. Bonds1

About methyl N-[(4-bromophenyl)carbamothioylamino]carbamate

methyl N-[(4-bromophenyl)carbamothioylamino]carbamate (PubChem CID 971874) has the molecular formula C9H10BrN3O2S and a molecular weight of 304.17 g/mol. Its IUPAC name is methyl N-[(4-bromophenyl)carbamothioylamino]carbamate.

Molecular Properties

Compound Namemethyl N-[(4-bromophenyl)carbamothioylamino]carbamate
PubChem CID971874
Molecular FormulaC9H10BrN3O2S
Molecular Weight304.17 g/mol
Exact Mass302.97
IUPAC Namemethyl N-[(4-bromophenyl)carbamothioylamino]carbamate
SMILESCOC(=O)NNC(=S)Nc1ccc(Br)cc1
InChIInChI=1S/C9H10BrN3O2S/c1-15-9(14)13-12-8(16)11-7-4-2-6(10)3-5-7/h2-5H,1H3,(H,13,14)(H2,11,12,16)
InChIKeyFVAWDQADUKXFRJ-UHFFFAOYSA-N
XLogP2.01
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.17
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromophenyl)-3-[(3,4,5-trimethoxybenzoyl)amino]thiourea
CID 12511424
N-[4-(acetylcarbamothioylamino)phenyl]-4-bromobenzamide
CID 5121140
tert-butyl N-[(4-ethylphenyl)carbamothioylamino]carbamate
CID 7988138
methyl 4-[(4-bromobenzoyl)carbamothioylamino]benzoate
CID 54791953
1-(4-bromophenyl)-3-(pyridine-4-carbonylamino)thiourea
CID 5043527
methyl N-[(4-bromobenzoyl)amino]carbamate
CID 54790998
tert-butyl N-[(4-nitrophenyl)carbamothioylamino]carbamate
CID 7987756
N-[(4-acetamidophenyl)carbamothioyl]-4-bromobenzamide
CID 3477981
1-[(5-bromo-2-hydroxybenzoyl)amino]-3-(4-bromophenyl)thiourea
CID 143729295
1-[[(2R)-2-(4-bromophenoxy)propanoyl]amino]-3-(4-fluorophenyl)thiourea
CID 9469334
1-(4-bromophenyl)-3-(thiophene-2-carbonylamino)thiourea
CID 18708934
1-(4-bromophenyl)-3-(2-methoxypropyl)thiourea
CID 102700069

Frequently Asked Questions

What is the IUPAC name of methyl N-[(4-bromophenyl)carbamothioylamino]carbamate?
The IUPAC name of methyl N-[(4-bromophenyl)carbamothioylamino]carbamate (CID 971874) is methyl N-[(4-bromophenyl)carbamothioylamino]carbamate.
What is the SMILES notation for methyl N-[(4-bromophenyl)carbamothioylamino]carbamate?
The canonical SMILES for methyl N-[(4-bromophenyl)carbamothioylamino]carbamate is COC(=O)NNC(=S)Nc1ccc(Br)cc1.
What is the InChIKey of methyl N-[(4-bromophenyl)carbamothioylamino]carbamate?
The InChIKey is FVAWDQADUKXFRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrN3O2S/c1-15-9(14)13-12-8(16)11-7-4-2-6(10)3-5-7/h2-5H,1H3,(H,13,14)(H2,11,12,16).
What are the key properties of methyl N-[(4-bromophenyl)carbamothioylamino]carbamate?
methyl N-[(4-bromophenyl)carbamothioylamino]carbamate has a molecular weight of 304.17 g/mol, XLogP of 2.01, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(4-bromophenyl)carbamothioylamino]carbamate is sourced from PubChem (CID 971874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).