3-bromo-N-[[4-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide

C22H26BrN3O4S — CID 17205368

IUPAC3-bromo-N-[[4-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
SMILESCOCCCNC(=O)c1ccc(NC(=S)NC(=O)c2ccc(OC(C)C)c(Br)c2)cc1
InChIInChI=1S/C22H26BrN3O4S/c1-14(2)30-19-10-7-16(13-18(19)23)21(28)26-22(31)25-17-8-5-15(6-9-17)20(27)24-11-4-12-29-3/h5-10,13-14H,4,11-12H2,1-3H3,(H,24,27)(H2,25,26,28,31)
InChIKeyNMIVNAJXTREOHT-UHFFFAOYSA-N
MW508.44 g/mol
LogP4.13
Rot. Bonds9

About 3-bromo-N-[[4-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide

3-bromo-N-[[4-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide (PubChem CID 17205368) has the molecular formula C22H26BrN3O4S and a molecular weight of 508.44 g/mol. Its IUPAC name is 3-bromo-N-[[4-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide.

Molecular Properties

Compound Name3-bromo-N-[[4-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
PubChem CID17205368
Molecular FormulaC22H26BrN3O4S
Molecular Weight508.44 g/mol
Exact Mass507.08
IUPAC Name3-bromo-N-[[4-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
SMILESCOCCCNC(=O)c1ccc(NC(=S)NC(=O)c2ccc(OC(C)C)c(Br)c2)cc1
InChIInChI=1S/C22H26BrN3O4S/c1-14(2)30-19-10-7-16(13-18(19)23)21(28)26-22(31)25-17-8-5-15(6-9-17)20(27)24-11-4-12-29-3/h5-10,13-14H,4,11-12H2,1-3H3,(H,24,27)(H2,25,26,28,31)
InChIKeyNMIVNAJXTREOHT-UHFFFAOYSA-N
XLogP4.13
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.44
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-[[4-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]-4-propoxybenzamide
CID 17205360
3-bromo-N-[[4-(methylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 28642963
3-bromo-N-[[4-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 17235289
3-bromo-N-[[4-(butan-2-ylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 17201480
3-bromo-4-methoxy-N-(3-methoxypropylcarbamothioyl)benzamide
CID 17140182
3-bromo-4-ethoxy-N-[[3-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 26160845
5-bromo-N-[[3-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
CID 26160840
3-bromo-N-[[4-(1-phenylethylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 43887994
3-bromo-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 17170046
3-bromo-4-butoxy-N-[[3-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 26160805
N-(3-methoxypropyl)-3-[(3-propan-2-yloxybenzoyl)carbamothioylamino]benzamide
CID 26160870
N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-3-bromo-4-propan-2-yloxybenzamide
CID 17356122

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[4-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide?
The IUPAC name of 3-bromo-N-[[4-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide (CID 17205368) is 3-bromo-N-[[4-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide.
What is the SMILES notation for 3-bromo-N-[[4-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide?
The canonical SMILES for 3-bromo-N-[[4-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide is COCCCNC(=O)c1ccc(NC(=S)NC(=O)c2ccc(OC(C)C)c(Br)c2)cc1.
What is the InChIKey of 3-bromo-N-[[4-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide?
The InChIKey is NMIVNAJXTREOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrN3O4S/c1-14(2)30-19-10-7-16(13-18(19)23)21(28)26-22(31)25-17-8-5-15(6-9-17)20(27)24-11-4-12-29-3/h5-10,13-14H,4,11-12H2,1-3H3,(H,24,27)(H2,25,26,28,31).
What are the key properties of 3-bromo-N-[[4-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide?
3-bromo-N-[[4-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide has a molecular weight of 508.44 g/mol, XLogP of 4.13, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[4-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide is sourced from PubChem (CID 17205368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).