N-(4-bromo-2-carbamothioylphenyl)cyclooctanecarboxamide

C16H21BrN2OS — CID 82695033

IUPACN-(4-bromo-2-carbamothioylphenyl)cyclooctanecarboxamide
SMILESNC(=S)c1cc(Br)ccc1NC(=O)C1CCCCCCC1
InChIInChI=1S/C16H21BrN2OS/c17-12-8-9-14(13(10-12)15(18)21)19-16(20)11-6-4-2-1-3-5-7-11/h8-11H,1-7H2,(H2,18,21)(H,19,20)
InChIKeyMEKWLOXDZUEITM-UHFFFAOYSA-N
MW369.33 g/mol
LogP4.38
Rot. Bonds3

About N-(4-bromo-2-carbamothioylphenyl)cyclooctanecarboxamide

N-(4-bromo-2-carbamothioylphenyl)cyclooctanecarboxamide (PubChem CID 82695033) has the molecular formula C16H21BrN2OS and a molecular weight of 369.33 g/mol. Its IUPAC name is N-(4-bromo-2-carbamothioylphenyl)cyclooctanecarboxamide.

Molecular Properties

Compound NameN-(4-bromo-2-carbamothioylphenyl)cyclooctanecarboxamide
PubChem CID82695033
Molecular FormulaC16H21BrN2OS
Molecular Weight369.33 g/mol
Exact Mass368.06
IUPAC NameN-(4-bromo-2-carbamothioylphenyl)cyclooctanecarboxamide
SMILESNC(=S)c1cc(Br)ccc1NC(=O)C1CCCCCCC1
InChIInChI=1S/C16H21BrN2OS/c17-12-8-9-14(13(10-12)15(18)21)19-16(20)11-6-4-2-1-3-5-7-11/h8-11H,1-7H2,(H2,18,21)(H,19,20)
InChIKeyMEKWLOXDZUEITM-UHFFFAOYSA-N
XLogP4.38
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.33
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(5-bromo-2-carbamothioylphenyl)cyclopentanecarboxamide
CID 114002608
N-(4-bromo-2-carbamothioylphenyl)bicyclo[4.1.0]heptane-7-carboxamide
CID 82704193
5-bromo-2-(cycloheptanecarbonylamino)benzoic acid
CID 63405295
5-bromo-2-(cyclopentanecarbonylamino)benzoic acid
CID 45434105
N-(5-bromo-2-carbamothioylphenyl)cyclopropanecarboxamide
CID 107798666
N-(4-bromo-2-carbamothioylphenyl)thiane-2-carboxamide
CID 82703584
N-(4-bromo-2-methylphenyl)cyclohexanecarboxamide
CID 798737
N-(2-carbamothioylphenyl)cyclopentanecarboxamide
CID 24703566
N-(4-bromo-2-carbamothioylphenyl)-5-methyloxolane-2-carboxamide
CID 82704113
2-[(3-aminocyclohexanecarbonyl)amino]-5-bromobenzoic acid
CID 63046627
1-(4-bromo-2-carbamothioylphenyl)-3-propan-2-ylurea
CID 82703964
N-(4-bromo-2-carbamothioylphenyl)-2,4,5-trimethyloxolane-3-carboxamide
CID 82693983

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-carbamothioylphenyl)cyclooctanecarboxamide?
The IUPAC name of N-(4-bromo-2-carbamothioylphenyl)cyclooctanecarboxamide (CID 82695033) is N-(4-bromo-2-carbamothioylphenyl)cyclooctanecarboxamide.
What is the SMILES notation for N-(4-bromo-2-carbamothioylphenyl)cyclooctanecarboxamide?
The canonical SMILES for N-(4-bromo-2-carbamothioylphenyl)cyclooctanecarboxamide is NC(=S)c1cc(Br)ccc1NC(=O)C1CCCCCCC1.
What is the InChIKey of N-(4-bromo-2-carbamothioylphenyl)cyclooctanecarboxamide?
The InChIKey is MEKWLOXDZUEITM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2OS/c17-12-8-9-14(13(10-12)15(18)21)19-16(20)11-6-4-2-1-3-5-7-11/h8-11H,1-7H2,(H2,18,21)(H,19,20).
What are the key properties of N-(4-bromo-2-carbamothioylphenyl)cyclooctanecarboxamide?
N-(4-bromo-2-carbamothioylphenyl)cyclooctanecarboxamide has a molecular weight of 369.33 g/mol, XLogP of 4.38, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-carbamothioylphenyl)cyclooctanecarboxamide is sourced from PubChem (CID 82695033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).