3-bromo-N-[(cyclohexanecarbonylamino)carbamothioyl]-4-hexoxybenzamide

C21H30BrN3O3S — CID 4959943

IUPAC3-bromo-N-[(cyclohexanecarbonylamino)carbamothioyl]-4-hexoxybenzamide
SMILESCCCCCCOc1ccc(C(=O)NC(=S)NNC(=O)C2CCCCC2)cc1Br
InChIInChI=1S/C21H30BrN3O3S/c1-2-3-4-8-13-28-18-12-11-16(14-17(18)22)19(26)23-21(29)25-24-20(27)15-9-6-5-7-10-15/h11-12,14-15H,2-10,13H2,1H3,(H,24,27)(H2,23,25,26,29)
InChIKeyZDIQKINKXQUUKS-UHFFFAOYSA-N
MW484.46 g/mol
LogP4.62
Rot. Bonds8

About 3-bromo-N-[(cyclohexanecarbonylamino)carbamothioyl]-4-hexoxybenzamide

3-bromo-N-[(cyclohexanecarbonylamino)carbamothioyl]-4-hexoxybenzamide (PubChem CID 4959943) has the molecular formula C21H30BrN3O3S and a molecular weight of 484.46 g/mol. Its IUPAC name is 3-bromo-N-[(cyclohexanecarbonylamino)carbamothioyl]-4-hexoxybenzamide.

Molecular Properties

Compound Name3-bromo-N-[(cyclohexanecarbonylamino)carbamothioyl]-4-hexoxybenzamide
PubChem CID4959943
Molecular FormulaC21H30BrN3O3S
Molecular Weight484.46 g/mol
Exact Mass483.12
IUPAC Name3-bromo-N-[(cyclohexanecarbonylamino)carbamothioyl]-4-hexoxybenzamide
SMILESCCCCCCOc1ccc(C(=O)NC(=S)NNC(=O)C2CCCCC2)cc1Br
InChIInChI=1S/C21H30BrN3O3S/c1-2-3-4-8-13-28-18-12-11-16(14-17(18)22)19(26)23-21(29)25-24-20(27)15-9-6-5-7-10-15/h11-12,14-15H,2-10,13H2,1H3,(H,24,27)(H2,23,25,26,29)
InChIKeyZDIQKINKXQUUKS-UHFFFAOYSA-N
XLogP4.62
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.46
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-butoxy-N-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioyl]benzamide
CID 4956224
3-bromo-4-hexoxy-N-[[(4-methylbenzoyl)amino]carbamothioyl]benzamide
CID 4959904
3-bromo-4-hexoxy-N-(methylcarbamothioyl)benzamide
CID 4959869
3-bromo-4-hexoxy-N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 43878252
3-bromo-N-[[[2-(4-chlorophenyl)acetyl]amino]carbamothioyl]-4-hexoxybenzamide
CID 4959970
3-bromo-N-[(hexanoylamino)carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17357122
3-bromo-4-hexoxy-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]benzamide
CID 4959765
N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-4-heptoxybenzamide
CID 4951077
3-bromo-4-hexoxy-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4959891
3-bromo-4-hexoxy-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide
CID 4959974
3-bromo-4-hexoxy-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]benzamide
CID 4959772
3-bromo-N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-4-propoxybenzamide
CID 17343187

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(cyclohexanecarbonylamino)carbamothioyl]-4-hexoxybenzamide?
The IUPAC name of 3-bromo-N-[(cyclohexanecarbonylamino)carbamothioyl]-4-hexoxybenzamide (CID 4959943) is 3-bromo-N-[(cyclohexanecarbonylamino)carbamothioyl]-4-hexoxybenzamide.
What is the SMILES notation for 3-bromo-N-[(cyclohexanecarbonylamino)carbamothioyl]-4-hexoxybenzamide?
The canonical SMILES for 3-bromo-N-[(cyclohexanecarbonylamino)carbamothioyl]-4-hexoxybenzamide is CCCCCCOc1ccc(C(=O)NC(=S)NNC(=O)C2CCCCC2)cc1Br.
What is the InChIKey of 3-bromo-N-[(cyclohexanecarbonylamino)carbamothioyl]-4-hexoxybenzamide?
The InChIKey is ZDIQKINKXQUUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30BrN3O3S/c1-2-3-4-8-13-28-18-12-11-16(14-17(18)22)19(26)23-21(29)25-24-20(27)15-9-6-5-7-10-15/h11-12,14-15H,2-10,13H2,1H3,(H,24,27)(H2,23,25,26,29).
What are the key properties of 3-bromo-N-[(cyclohexanecarbonylamino)carbamothioyl]-4-hexoxybenzamide?
3-bromo-N-[(cyclohexanecarbonylamino)carbamothioyl]-4-hexoxybenzamide has a molecular weight of 484.46 g/mol, XLogP of 4.62, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(cyclohexanecarbonylamino)carbamothioyl]-4-hexoxybenzamide is sourced from PubChem (CID 4959943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).