3-bromo-N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide

C30H31BrN4O4S — CID 17073185

IUPAC3-bromo-N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide
SMILESO=C(NNC(=S)NC(=O)c1ccc(OCCc2ccccc2)c(Br)c1)c1ccc(NC(=O)C2CCCCC2)cc1
InChIInChI=1S/C30H31BrN4O4S/c31-25-19-23(13-16-26(25)39-18-17-20-7-3-1-4-8-20)28(37)33-30(40)35-34-29(38)22-11-14-24(15-12-22)32-27(36)21-9-5-2-6-10-21/h1,3-4,7-8,11-16,19,21H,2,5-6,9-10,17-18H2,(H,32,36)(H,34,38)(H2,33,35,37,40)
InChIKeyRBLXBLHXXACIGM-UHFFFAOYSA-N
MW623.57 g/mol
LogP5.54
Rot. Bonds8

About 3-bromo-N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide

3-bromo-N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide (PubChem CID 17073185) has the molecular formula C30H31BrN4O4S and a molecular weight of 623.57 g/mol. Its IUPAC name is 3-bromo-N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide.

Molecular Properties

Compound Name3-bromo-N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide
PubChem CID17073185
Molecular FormulaC30H31BrN4O4S
Molecular Weight623.57 g/mol
Exact Mass622.12
IUPAC Name3-bromo-N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide
SMILESO=C(NNC(=S)NC(=O)c1ccc(OCCc2ccccc2)c(Br)c1)c1ccc(NC(=O)C2CCCCC2)cc1
InChIInChI=1S/C30H31BrN4O4S/c31-25-19-23(13-16-26(25)39-18-17-20-7-3-1-4-8-20)28(37)33-30(40)35-34-29(38)22-11-14-24(15-12-22)32-27(36)21-9-5-2-6-10-21/h1,3-4,7-8,11-16,19,21H,2,5-6,9-10,17-18H2,(H,32,36)(H,34,38)(H2,33,35,37,40)
InChIKeyRBLXBLHXXACIGM-UHFFFAOYSA-N
XLogP5.54
TPSA108.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.57
LogP ≤ 55.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-4-butoxy-N-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioyl]benzamide
CID 4956224
3-bromo-N-[[(4-phenylbenzoyl)amino]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17073139
N-[4-[[[3-bromo-4-(2-methoxyethoxy)benzoyl]amino]carbamoyl]phenyl]cyclohexanecarboxamide
CID 17356671
N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-3-bromo-4-butoxybenzamide
CID 4956241
N-[4-[[[2-(2-bromo-4-methylphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]cyclohexanecarboxamide
CID 4504416
3-bromo-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17073119
3-bromo-N-[(3,4-dimethoxyphenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 54781616
N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-2-propoxybenzamide
CID 4949391
3-bromo-N-[cyclohexyl(methyl)carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17073042
3-bromo-N-[[4-(butanoylamino)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17202797
N-[4-[[[2-(4-bromo-2-chlorophenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]cyclohexanecarboxamide
CID 3293927

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide?
The IUPAC name of 3-bromo-N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide (CID 17073185) is 3-bromo-N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide.
What is the SMILES notation for 3-bromo-N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide?
The canonical SMILES for 3-bromo-N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide is O=C(NNC(=S)NC(=O)c1ccc(OCCc2ccccc2)c(Br)c1)c1ccc(NC(=O)C2CCCCC2)cc1.
What is the InChIKey of 3-bromo-N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide?
The InChIKey is RBLXBLHXXACIGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31BrN4O4S/c31-25-19-23(13-16-26(25)39-18-17-20-7-3-1-4-8-20)28(37)33-30(40)35-34-29(38)22-11-14-24(15-12-22)32-27(36)21-9-5-2-6-10-21/h1,3-4,7-8,11-16,19,21H,2,5-6,9-10,17-18H2,(H,32,36)(H,34,38)(H2,33,35,37,40).
What are the key properties of 3-bromo-N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide?
3-bromo-N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide has a molecular weight of 623.57 g/mol, XLogP of 5.54, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide is sourced from PubChem (CID 17073185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).