3-bromo-N-[[2-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide

C24H30BrN3O4S — CID 17148476

IUPAC3-bromo-N-[[2-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide
SMILESCOCCCNC(=O)c1ccccc1NC(=S)NC(=O)c1ccc(OCCC(C)C)c(Br)c1
InChIInChI=1S/C24H30BrN3O4S/c1-16(2)11-14-32-21-10-9-17(15-19(21)25)22(29)28-24(33)27-20-8-5-4-7-18(20)23(30)26-12-6-13-31-3/h4-5,7-10,15-16H,6,11-14H2,1-3H3,(H,26,30)(H2,27,28,29,33)
InChIKeyWKGPNVYSNLRLMA-UHFFFAOYSA-N
MW536.49 g/mol
LogP4.77
Rot. Bonds11

About 3-bromo-N-[[2-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide

3-bromo-N-[[2-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide (PubChem CID 17148476) has the molecular formula C24H30BrN3O4S and a molecular weight of 536.49 g/mol. Its IUPAC name is 3-bromo-N-[[2-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide.

Molecular Properties

Compound Name3-bromo-N-[[2-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide
PubChem CID17148476
Molecular FormulaC24H30BrN3O4S
Molecular Weight536.49 g/mol
Exact Mass535.11
IUPAC Name3-bromo-N-[[2-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide
SMILESCOCCCNC(=O)c1ccccc1NC(=S)NC(=O)c1ccc(OCCC(C)C)c(Br)c1
InChIInChI=1S/C24H30BrN3O4S/c1-16(2)11-14-32-21-10-9-17(15-19(21)25)22(29)28-24(33)27-20-8-5-4-7-18(20)23(30)26-12-6-13-31-3/h4-5,7-10,15-16H,6,11-14H2,1-3H3,(H,26,30)(H2,27,28,29,33)
InChIKeyWKGPNVYSNLRLMA-UHFFFAOYSA-N
XLogP4.77
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.49
LogP ≤ 54.77
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-[[2-(3-hydroxypropylcarbamoyl)phenyl]carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17086990
3-bromo-4-(3-methylbutoxy)-N-[[2-(phenylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17339613
3-bromo-N-[[2-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 17339737
3-bromo-N-[[2-(ethylcarbamoyl)phenyl]carbamothioyl]-4-hexoxybenzamide
CID 4959870
3-bromo-4-(3-methylbutoxy)-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17131089
3-bromo-N-[[2-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]-4-propoxybenzamide
CID 17343109
3-bromo-N-[[3-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 17219321
3-bromo-N-[[3-(butylcarbamoyl)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 17197282
methyl 2-[(3-bromo-4-butoxybenzoyl)carbamothioylamino]benzoate
CID 4956083
N-[[2-(benzylcarbamoyl)phenyl]carbamothioyl]-3-bromo-4-propoxybenzamide
CID 17343077
3-bromo-N-[(5-chloro-2-methylphenyl)carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 17339735
N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-bromo-4-(3-methylbutoxy)benzamide
CID 17339758

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[2-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide?
The IUPAC name of 3-bromo-N-[[2-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide (CID 17148476) is 3-bromo-N-[[2-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide.
What is the SMILES notation for 3-bromo-N-[[2-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide?
The canonical SMILES for 3-bromo-N-[[2-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide is COCCCNC(=O)c1ccccc1NC(=S)NC(=O)c1ccc(OCCC(C)C)c(Br)c1.
What is the InChIKey of 3-bromo-N-[[2-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide?
The InChIKey is WKGPNVYSNLRLMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30BrN3O4S/c1-16(2)11-14-32-21-10-9-17(15-19(21)25)22(29)28-24(33)27-20-8-5-4-7-18(20)23(30)26-12-6-13-31-3/h4-5,7-10,15-16H,6,11-14H2,1-3H3,(H,26,30)(H2,27,28,29,33).
What are the key properties of 3-bromo-N-[[2-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide?
3-bromo-N-[[2-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide has a molecular weight of 536.49 g/mol, XLogP of 4.77, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[2-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide is sourced from PubChem (CID 17148476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).