2-butoxy-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide

C27H29N3O3S — CID 17233730

IUPAC2-butoxy-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide
SMILESCCCCOc1ccccc1C(=O)NC(=S)Nc1ccc(NC(=O)CCc2ccccc2)cc1
InChIInChI=1S/C27H29N3O3S/c1-2-3-19-33-24-12-8-7-11-23(24)26(32)30-27(34)29-22-16-14-21(15-17-22)28-25(31)18-13-20-9-5-4-6-10-20/h4-12,14-17H,2-3,13,18-19H2,1H3,(H,28,31)(H2,29,30,32,34)
InChIKeySSELKOCBQTYUAC-UHFFFAOYSA-N
MW475.61 g/mol
LogP5.56
Rot. Bonds10

About 2-butoxy-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide

2-butoxy-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide (PubChem CID 17233730) has the molecular formula C27H29N3O3S and a molecular weight of 475.61 g/mol. Its IUPAC name is 2-butoxy-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-butoxy-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide
PubChem CID17233730
Molecular FormulaC27H29N3O3S
Molecular Weight475.61 g/mol
Exact Mass475.19
IUPAC Name2-butoxy-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide
SMILESCCCCOc1ccccc1C(=O)NC(=S)Nc1ccc(NC(=O)CCc2ccccc2)cc1
InChIInChI=1S/C27H29N3O3S/c1-2-3-19-33-24-12-8-7-11-23(24)26(32)30-27(34)29-22-16-14-21(15-17-22)28-25(31)18-13-20-9-5-4-6-10-20/h4-12,14-17H,2-3,13,18-19H2,1H3,(H,28,31)(H2,29,30,32,34)
InChIKeySSELKOCBQTYUAC-UHFFFAOYSA-N
XLogP5.56
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.61
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

2-hexoxy-N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide
CID 17130333
2-pentoxy-N-[(3-phenylpropanoylamino)carbamothioyl]benzamide
CID 4947301
N-[(4-butoxyphenyl)carbamothioyl]-2-pentoxybenzamide
CID 4947260
N-[(4-heptoxyphenyl)carbamothioyl]-2-pentoxybenzamide
CID 4951666
methyl 4-[(2-butoxybenzoyl)carbamothioylamino]benzoate
CID 4941481
N-[[4-(butanoylamino)phenyl]carbamothioyl]-2-ethoxybenzamide
CID 17202756
N-[[4-(diethylamino)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 19628362
2-butoxy-N-[(4-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17340036
N-[(4-hexoxyphenyl)carbamothioyl]-2-propoxybenzamide
CID 4948875
N-[(4-bromophenyl)carbamothioyl]-2-pentoxybenzamide
CID 4946998
N-[[3-(hexanoylamino)phenyl]carbamothioyl]-2-hexoxybenzamide
CID 26161905
N-[(4-methoxyphenyl)carbamothioyl]-2-propoxybenzamide
CID 4948583

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide?
The IUPAC name of 2-butoxy-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide (CID 17233730) is 2-butoxy-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 2-butoxy-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 2-butoxy-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide is CCCCOc1ccccc1C(=O)NC(=S)Nc1ccc(NC(=O)CCc2ccccc2)cc1.
What is the InChIKey of 2-butoxy-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide?
The InChIKey is SSELKOCBQTYUAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3S/c1-2-3-19-33-24-12-8-7-11-23(24)26(32)30-27(34)29-22-16-14-21(15-17-22)28-25(31)18-13-20-9-5-4-6-10-20/h4-12,14-17H,2-3,13,18-19H2,1H3,(H,28,31)(H2,29,30,32,34).
What are the key properties of 2-butoxy-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide?
2-butoxy-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide has a molecular weight of 475.61 g/mol, XLogP of 5.56, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17233730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).