1-(4-bromo-2-carbamothioylphenyl)-3-propan-2-ylurea

C11H14BrN3OS — CID 82703964

IUPAC1-(4-bromo-2-carbamothioylphenyl)-3-propan-2-ylurea
SMILESCC(C)NC(=O)Nc1ccc(Br)cc1C(N)=S
InChIInChI=1S/C11H14BrN3OS/c1-6(2)14-11(16)15-9-4-3-7(12)5-8(9)10(13)17/h3-6H,1-2H3,(H2,13,17)(H2,14,15,16)
InChIKeyWATFOEGJCZDMTK-UHFFFAOYSA-N
MW316.22 g/mol
LogP2.61
Rot. Bonds3

About 1-(4-bromo-2-carbamothioylphenyl)-3-propan-2-ylurea

1-(4-bromo-2-carbamothioylphenyl)-3-propan-2-ylurea (PubChem CID 82703964) has the molecular formula C11H14BrN3OS and a molecular weight of 316.22 g/mol. Its IUPAC name is 1-(4-bromo-2-carbamothioylphenyl)-3-propan-2-ylurea.

Molecular Properties

Compound Name1-(4-bromo-2-carbamothioylphenyl)-3-propan-2-ylurea
PubChem CID82703964
Molecular FormulaC11H14BrN3OS
Molecular Weight316.22 g/mol
Exact Mass315.00
IUPAC Name1-(4-bromo-2-carbamothioylphenyl)-3-propan-2-ylurea
SMILESCC(C)NC(=O)Nc1ccc(Br)cc1C(N)=S
InChIInChI=1S/C11H14BrN3OS/c1-6(2)14-11(16)15-9-4-3-7(12)5-8(9)10(13)17/h3-6H,1-2H3,(H2,13,17)(H2,14,15,16)
InChIKeyWATFOEGJCZDMTK-UHFFFAOYSA-N
XLogP2.61
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.22
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(4-bromo-2-carbamothioylphenyl)-2-methylpropanamide
CID 82703957
N-(4-bromo-2-carbamothioylphenyl)-2-methylpentanamide
CID 82704115
N-(4-bromo-2-carbamothioylphenyl)cyclooctanecarboxamide
CID 82695033
N-(4-bromo-2-carbamothioylphenyl)benzamide
CID 82703506
5-bromo-2-(propan-2-ylsulfonylamino)benzenecarbothioamide
CID 82704270
1-(4-bromo-2-carbamothioylphenyl)-3-(3-chlorophenyl)urea
CID 82693917
3-bromo-N-(4-bromo-2-carbamothioylphenyl)benzamide
CID 82703358
N-(4-bromo-2-carbamothioylphenyl)bicyclo[4.1.0]heptane-7-carboxamide
CID 82704193
N-(4-bromo-2-carbamothioylphenyl)-3-methoxypropanamide
CID 82703652
N-(4-bromo-2-carbamothioylphenyl)-3-methylsulfanylpropanamide
CID 82703515
N-(4-bromo-2-carbamothioylphenyl)-4-propan-2-ylthiadiazole-5-carboxamide
CID 82694099
N-(4-bromo-2-carbamothioylphenyl)pyridine-4-carboxamide
CID 82704416

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-carbamothioylphenyl)-3-propan-2-ylurea?
The IUPAC name of 1-(4-bromo-2-carbamothioylphenyl)-3-propan-2-ylurea (CID 82703964) is 1-(4-bromo-2-carbamothioylphenyl)-3-propan-2-ylurea.
What is the SMILES notation for 1-(4-bromo-2-carbamothioylphenyl)-3-propan-2-ylurea?
The canonical SMILES for 1-(4-bromo-2-carbamothioylphenyl)-3-propan-2-ylurea is CC(C)NC(=O)Nc1ccc(Br)cc1C(N)=S.
What is the InChIKey of 1-(4-bromo-2-carbamothioylphenyl)-3-propan-2-ylurea?
The InChIKey is WATFOEGJCZDMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN3OS/c1-6(2)14-11(16)15-9-4-3-7(12)5-8(9)10(13)17/h3-6H,1-2H3,(H2,13,17)(H2,14,15,16).
What are the key properties of 1-(4-bromo-2-carbamothioylphenyl)-3-propan-2-ylurea?
1-(4-bromo-2-carbamothioylphenyl)-3-propan-2-ylurea has a molecular weight of 316.22 g/mol, XLogP of 2.61, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-carbamothioylphenyl)-3-propan-2-ylurea is sourced from PubChem (CID 82703964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).