4-heptoxy-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide

C27H37N3O4S — CID 4951117

IUPAC4-heptoxy-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide
SMILESCCCCCCCOc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(OCCC(C)C)cc2)cc1
InChIInChI=1S/C27H37N3O4S/c1-4-5-6-7-8-18-33-23-13-9-21(10-14-23)25(31)28-27(35)30-29-26(32)22-11-15-24(16-12-22)34-19-17-20(2)3/h9-16,20H,4-8,17-19H2,1-3H3,(H,29,32)(H2,28,30,31,35)
InChIKeyXBTHVGHVLWYFCK-UHFFFAOYSA-N
MW499.68 g/mol
LogP5.41
Rot. Bonds13

About 4-heptoxy-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide

4-heptoxy-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide (PubChem CID 4951117) has the molecular formula C27H37N3O4S and a molecular weight of 499.68 g/mol. Its IUPAC name is 4-heptoxy-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-heptoxy-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide
PubChem CID4951117
Molecular FormulaC27H37N3O4S
Molecular Weight499.68 g/mol
Exact Mass499.25
IUPAC Name4-heptoxy-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide
SMILESCCCCCCCOc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(OCCC(C)C)cc2)cc1
InChIInChI=1S/C27H37N3O4S/c1-4-5-6-7-8-18-33-23-13-9-21(10-14-23)25(31)28-27(35)30-29-26(32)22-11-15-24(16-12-22)34-19-17-20(2)3/h9-16,20H,4-8,17-19H2,1-3H3,(H,29,32)(H2,28,30,31,35)
InChIKeyXBTHVGHVLWYFCK-UHFFFAOYSA-N
XLogP5.41
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.68
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-hexoxy-N-[[(4-hexoxybenzoyl)amino]carbamothioyl]benzamide
CID 4934719
3-bromo-4-hexoxy-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide
CID 4959974
4-heptoxy-N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]benzamide
CID 4951029
4-(3-methylbutoxy)-N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]benzamide
CID 4949606
4-hexoxy-N-[[(4-methylbenzoyl)amino]carbamothioyl]benzamide
CID 4934576
4-butoxy-N'-[4-(3-methylbutoxy)benzoyl]benzohydrazide
CID 4936465
N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4953226
N-[[(4-chlorobenzoyl)amino]carbamothioyl]-4-heptoxybenzamide
CID 4951050
4-heptoxy-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide
CID 4951042
N-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 4949545
N'-heptanoyl-4-(3-methylbutoxy)benzohydrazide
CID 54789257
4-hexoxy-N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]benzamide
CID 4934688

Frequently Asked Questions

What is the IUPAC name of 4-heptoxy-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide?
The IUPAC name of 4-heptoxy-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide (CID 4951117) is 4-heptoxy-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide.
What is the SMILES notation for 4-heptoxy-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide?
The canonical SMILES for 4-heptoxy-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide is CCCCCCCOc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(OCCC(C)C)cc2)cc1.
What is the InChIKey of 4-heptoxy-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide?
The InChIKey is XBTHVGHVLWYFCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O4S/c1-4-5-6-7-8-18-33-23-13-9-21(10-14-23)25(31)28-27(35)30-29-26(32)22-11-15-24(16-12-22)34-19-17-20(2)3/h9-16,20H,4-8,17-19H2,1-3H3,(H,29,32)(H2,28,30,31,35).
What are the key properties of 4-heptoxy-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide?
4-heptoxy-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide has a molecular weight of 499.68 g/mol, XLogP of 5.41, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-heptoxy-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide is sourced from PubChem (CID 4951117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).