N-[(4-heptoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide

C26H36N2O3S — CID 4951664

IUPACN-[(4-heptoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
SMILESCCCCCCCOc1ccc(NC(=S)NC(=O)c2ccccc2OCCC(C)C)cc1
InChIInChI=1S/C26H36N2O3S/c1-4-5-6-7-10-18-30-22-15-13-21(14-16-22)27-26(32)28-25(29)23-11-8-9-12-24(23)31-19-17-20(2)3/h8-9,11-16,20H,4-7,10,17-19H2,1-3H3,(H2,27,28,29,32)
InChIKeyXQTIINBUXGLOGM-UHFFFAOYSA-N
MW456.65 g/mol
LogP6.59
Rot. Bonds13

About N-[(4-heptoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide

N-[(4-heptoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide (PubChem CID 4951664) has the molecular formula C26H36N2O3S and a molecular weight of 456.65 g/mol. Its IUPAC name is N-[(4-heptoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide.

Molecular Properties

Compound NameN-[(4-heptoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
PubChem CID4951664
Molecular FormulaC26H36N2O3S
Molecular Weight456.65 g/mol
Exact Mass456.24
IUPAC NameN-[(4-heptoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
SMILESCCCCCCCOc1ccc(NC(=S)NC(=O)c2ccccc2OCCC(C)C)cc1
InChIInChI=1S/C26H36N2O3S/c1-4-5-6-7-10-18-30-22-15-13-21(14-16-22)27-26(32)28-25(29)23-11-8-9-12-24(23)31-19-17-20(2)3/h8-9,11-16,20H,4-7,10,17-19H2,1-3H3,(H2,27,28,29,32)
InChIKeyXQTIINBUXGLOGM-UHFFFAOYSA-N
XLogP6.59
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.65
LogP ≤ 56.59
H-Bond Donors ≤ 52
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

N-[(4-heptoxyphenyl)carbamothioyl]-2-pentoxybenzamide
CID 4951666
N-[(4-butoxyphenyl)carbamothioyl]-2-pentoxybenzamide
CID 4947260
N-[(4-hexoxyphenyl)carbamothioyl]-2-propoxybenzamide
CID 4948875
5-bromo-N-[(4-heptoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17351139
5-bromo-N-[(4-hexoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17351133
2-hexoxy-N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide
CID 17130333
4-heptoxy-N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]benzamide
CID 4951029
2-butoxy-N-[(4-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17340036
N-[(4-hydroxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 4944357
N-[(4-chlorophenyl)carbamothioyl]-2-hexoxybenzamide
CID 4942457
N-[(4-chlorophenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 4944368
N-[(4-bromophenyl)carbamothioyl]-2-pentoxybenzamide
CID 4946998

Frequently Asked Questions

What is the IUPAC name of N-[(4-heptoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide?
The IUPAC name of N-[(4-heptoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide (CID 4951664) is N-[(4-heptoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide.
What is the SMILES notation for N-[(4-heptoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide?
The canonical SMILES for N-[(4-heptoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide is CCCCCCCOc1ccc(NC(=S)NC(=O)c2ccccc2OCCC(C)C)cc1.
What is the InChIKey of N-[(4-heptoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide?
The InChIKey is XQTIINBUXGLOGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O3S/c1-4-5-6-7-10-18-30-22-15-13-21(14-16-22)27-26(32)28-25(29)23-11-8-9-12-24(23)31-19-17-20(2)3/h8-9,11-16,20H,4-7,10,17-19H2,1-3H3,(H2,27,28,29,32).
What are the key properties of N-[(4-heptoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide?
N-[(4-heptoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide has a molecular weight of 456.65 g/mol, XLogP of 6.59, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-heptoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide is sourced from PubChem (CID 4951664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).