1-[(2-bromobenzoyl)amino]-1-methylthiourea

C9H10BrN3OS — CID 22300807

IUPAC1-[(2-bromobenzoyl)amino]-1-methylthiourea
SMILESCN(NC(=O)c1ccccc1Br)C(N)=S
InChIInChI=1S/C9H10BrN3OS/c1-13(9(11)15)12-8(14)6-4-2-3-5-7(6)10/h2-5H,1H3,(H2,11,15)(H,12,14)
InChIKeySSUDWFIXKDYYFD-UHFFFAOYSA-N
MW288.17 g/mol
LogP1.27
Rot. Bonds1

About 1-[(2-bromobenzoyl)amino]-1-methylthiourea

1-[(2-bromobenzoyl)amino]-1-methylthiourea (PubChem CID 22300807) has the molecular formula C9H10BrN3OS and a molecular weight of 288.17 g/mol. Its IUPAC name is 1-[(2-bromobenzoyl)amino]-1-methylthiourea.

Molecular Properties

Compound Name1-[(2-bromobenzoyl)amino]-1-methylthiourea
PubChem CID22300807
Molecular FormulaC9H10BrN3OS
Molecular Weight288.17 g/mol
Exact Mass286.97
IUPAC Name1-[(2-bromobenzoyl)amino]-1-methylthiourea
SMILESCN(NC(=O)c1ccccc1Br)C(N)=S
InChIInChI=1S/C9H10BrN3OS/c1-13(9(11)15)12-8(14)6-4-2-3-5-7(6)10/h2-5H,1H3,(H2,11,15)(H,12,14)
InChIKeySSUDWFIXKDYYFD-UHFFFAOYSA-N
XLogP1.27
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.17
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

2-bromo-N-[methyl(phenyl)carbamothioyl]benzamide
CID 4778331
2-bromobenzamide;hydrochloride
CID 68911907
2-bromo-N-(2,2-dimethylpropanethioyl)benzamide
CID 15122719
2-bromo-N-(4-carbamothioylphenyl)benzamide
CID 24690668
N',N'-dibenzyl-2-bromobenzohydrazide
CID 3531663
2-hydroxy-N'-(2-hydroxybenzoyl)-N'-methylbenzohydrazide
CID 19854250
1-[(2-bromobenzoyl)amino]-3-methylurea
CID 47140225
N'-(2-bromobenzoyl)-2,5-dimethylfuran-3-carbohydrazide
CID 2715708
2-bromo-N-[2-(dimethylamino)propyl]benzamide
CID 60748459
2-bromo-N-[2-(methylamino)-2-oxoethyl]benzamide
CID 18106416
2-bromo-N-[[4-(dimethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17231502
2-bromo-N-[2-[4-(dimethylamino)phenyl]ethyl]benzamide
CID 16889430

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromobenzoyl)amino]-1-methylthiourea?
The IUPAC name of 1-[(2-bromobenzoyl)amino]-1-methylthiourea (CID 22300807) is 1-[(2-bromobenzoyl)amino]-1-methylthiourea.
What is the SMILES notation for 1-[(2-bromobenzoyl)amino]-1-methylthiourea?
The canonical SMILES for 1-[(2-bromobenzoyl)amino]-1-methylthiourea is CN(NC(=O)c1ccccc1Br)C(N)=S.
What is the InChIKey of 1-[(2-bromobenzoyl)amino]-1-methylthiourea?
The InChIKey is SSUDWFIXKDYYFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrN3OS/c1-13(9(11)15)12-8(14)6-4-2-3-5-7(6)10/h2-5H,1H3,(H2,11,15)(H,12,14).
What are the key properties of 1-[(2-bromobenzoyl)amino]-1-methylthiourea?
1-[(2-bromobenzoyl)amino]-1-methylthiourea has a molecular weight of 288.17 g/mol, XLogP of 1.27, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromobenzoyl)amino]-1-methylthiourea is sourced from PubChem (CID 22300807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).