N-[(4-heptoxyphenyl)carbamothioyl]-3-methylbutanamide

C19H30N2O2S — CID 4951640

IUPACN-[(4-heptoxyphenyl)carbamothioyl]-3-methylbutanamide
SMILESCCCCCCCOc1ccc(NC(=S)NC(=O)CC(C)C)cc1
InChIInChI=1S/C19H30N2O2S/c1-4-5-6-7-8-13-23-17-11-9-16(10-12-17)20-19(24)21-18(22)14-15(2)3/h9-12,15H,4-8,13-14H2,1-3H3,(H2,20,21,22,24)
InChIKeyCSWUHFSHZYJFRZ-UHFFFAOYSA-N
MW350.53 g/mol
LogP4.89
Rot. Bonds10

About N-[(4-heptoxyphenyl)carbamothioyl]-3-methylbutanamide

N-[(4-heptoxyphenyl)carbamothioyl]-3-methylbutanamide (PubChem CID 4951640) has the molecular formula C19H30N2O2S and a molecular weight of 350.53 g/mol. Its IUPAC name is N-[(4-heptoxyphenyl)carbamothioyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[(4-heptoxyphenyl)carbamothioyl]-3-methylbutanamide
PubChem CID4951640
Molecular FormulaC19H30N2O2S
Molecular Weight350.53 g/mol
Exact Mass350.20
IUPAC NameN-[(4-heptoxyphenyl)carbamothioyl]-3-methylbutanamide
SMILESCCCCCCCOc1ccc(NC(=S)NC(=O)CC(C)C)cc1
InChIInChI=1S/C19H30N2O2S/c1-4-5-6-7-8-13-23-17-11-9-16(10-12-17)20-19(24)21-18(22)14-15(2)3/h9-12,15H,4-8,13-14H2,1-3H3,(H2,20,21,22,24)
InChIKeyCSWUHFSHZYJFRZ-UHFFFAOYSA-N
XLogP4.89
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.53
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(3-methylbutanoylamino)phenyl]carbamothioyl]-4-pentoxybenzamide
CID 17194285
N-[(4-heptoxyphenyl)carbamothioyl]-2,2-dimethylpropanamide
CID 4951646
4-heptoxy-N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]benzamide
CID 4951029
N-[(4-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4951656
N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]hexanamide
CID 17340586
N-[(4-ethoxyphenyl)carbamothioyl]tetradecanamide
CID 54791972
N-[(4-heptoxyphenyl)carbamothioyl]cyclopropanecarboxamide
CID 4951619
N-[[4-(butanoylamino)phenyl]carbamothioyl]-4-hexoxybenzamide
CID 17202757
N-[(4-heptoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 4951664
4-[(4-hexoxybenzoyl)carbamothioylamino]benzamide
CID 4933896
N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]octanamide
CID 17130350
N-[[4-(2-ethoxyethoxy)phenyl]carbamothioyl]-4-heptoxybenzamide
CID 17130764

Frequently Asked Questions

What is the IUPAC name of N-[(4-heptoxyphenyl)carbamothioyl]-3-methylbutanamide?
The IUPAC name of N-[(4-heptoxyphenyl)carbamothioyl]-3-methylbutanamide (CID 4951640) is N-[(4-heptoxyphenyl)carbamothioyl]-3-methylbutanamide.
What is the SMILES notation for N-[(4-heptoxyphenyl)carbamothioyl]-3-methylbutanamide?
The canonical SMILES for N-[(4-heptoxyphenyl)carbamothioyl]-3-methylbutanamide is CCCCCCCOc1ccc(NC(=S)NC(=O)CC(C)C)cc1.
What is the InChIKey of N-[(4-heptoxyphenyl)carbamothioyl]-3-methylbutanamide?
The InChIKey is CSWUHFSHZYJFRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O2S/c1-4-5-6-7-8-13-23-17-11-9-16(10-12-17)20-19(24)21-18(22)14-15(2)3/h9-12,15H,4-8,13-14H2,1-3H3,(H2,20,21,22,24).
What are the key properties of N-[(4-heptoxyphenyl)carbamothioyl]-3-methylbutanamide?
N-[(4-heptoxyphenyl)carbamothioyl]-3-methylbutanamide has a molecular weight of 350.53 g/mol, XLogP of 4.89, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-heptoxyphenyl)carbamothioyl]-3-methylbutanamide is sourced from PubChem (CID 4951640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).