N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]cyclohexanecarboxamide

C16H20BrN3O3S — CID 4507762

IUPACN-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]cyclohexanecarboxamide
SMILESCOc1ccc(C(=O)NNC(=S)NC(=O)C2CCCCC2)cc1Br
InChIInChI=1S/C16H20BrN3O3S/c1-23-13-8-7-11(9-12(13)17)15(22)19-20-16(24)18-14(21)10-5-3-2-4-6-10/h7-10H,2-6H2,1H3,(H,19,22)(H2,18,20,21,24)
InChIKeyDTTOWOQVXYPXCB-UHFFFAOYSA-N
MW414.33 g/mol
LogP2.67
Rot. Bonds3

About N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]cyclohexanecarboxamide

N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]cyclohexanecarboxamide (PubChem CID 4507762) has the molecular formula C16H20BrN3O3S and a molecular weight of 414.33 g/mol. Its IUPAC name is N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]cyclohexanecarboxamide
PubChem CID4507762
Molecular FormulaC16H20BrN3O3S
Molecular Weight414.33 g/mol
Exact Mass413.04
IUPAC NameN-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]cyclohexanecarboxamide
SMILESCOc1ccc(C(=O)NNC(=S)NC(=O)C2CCCCC2)cc1Br
InChIInChI=1S/C16H20BrN3O3S/c1-23-13-8-7-11(9-12(13)17)15(22)19-20-16(24)18-14(21)10-5-3-2-4-6-10/h7-10H,2-6H2,1H3,(H,19,22)(H2,18,20,21,24)
InChIKeyDTTOWOQVXYPXCB-UHFFFAOYSA-N
XLogP2.67
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.33
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

3-bromo-N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-4-methoxybenzamide
CID 4502168
3-bromo-N-[(cyclohexanecarbonylamino)carbamothioyl]-4-hexoxybenzamide
CID 4959943
N-[4-[[[3-bromo-4-(2-methoxyethoxy)benzoyl]amino]carbamoyl]phenyl]cyclohexanecarboxamide
CID 17356671
3-bromo-N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-4-propoxybenzamide
CID 17343187
N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-2-(4-methoxyphenyl)acetamide
CID 4659718
N-(3-bromo-4-methoxyphenyl)cyclopentanecarboxamide
CID 110776805
3-bromo-N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17073185
N-[4-[[[2-(2-bromo-4-methylphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]cyclohexanecarboxamide
CID 4504416
3-bromo-4-methoxy-N'-methylbenzohydrazide
CID 116846856
3-bromo-N-(1-cyclohexylethyl)-4-methoxybenzamide
CID 62407763
N-[(pyridine-4-carbonylamino)carbamothioyl]cyclohexanecarboxamide
CID 4507490
3-bromo-4-butoxy-N-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioyl]benzamide
CID 4956224

Frequently Asked Questions

What is the IUPAC name of N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]cyclohexanecarboxamide?
The IUPAC name of N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]cyclohexanecarboxamide (CID 4507762) is N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]cyclohexanecarboxamide?
The canonical SMILES for N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]cyclohexanecarboxamide is COc1ccc(C(=O)NNC(=S)NC(=O)C2CCCCC2)cc1Br.
What is the InChIKey of N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]cyclohexanecarboxamide?
The InChIKey is DTTOWOQVXYPXCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN3O3S/c1-23-13-8-7-11(9-12(13)17)15(22)19-20-16(24)18-14(21)10-5-3-2-4-6-10/h7-10H,2-6H2,1H3,(H,19,22)(H2,18,20,21,24).
What are the key properties of N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]cyclohexanecarboxamide?
N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]cyclohexanecarboxamide has a molecular weight of 414.33 g/mol, XLogP of 2.67, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]cyclohexanecarboxamide is sourced from PubChem (CID 4507762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).