N-[(4-heptoxyphenyl)carbamothioyl]-2,2-dimethylpropanamide

C19H30N2O2S — CID 4951646

IUPACN-[(4-heptoxyphenyl)carbamothioyl]-2,2-dimethylpropanamide
SMILESCCCCCCCOc1ccc(NC(=S)NC(=O)C(C)(C)C)cc1
InChIInChI=1S/C19H30N2O2S/c1-5-6-7-8-9-14-23-16-12-10-15(11-13-16)20-18(24)21-17(22)19(2,3)4/h10-13H,5-9,14H2,1-4H3,(H2,20,21,22,24)
InChIKeyRHRSSLYICUUEQZ-UHFFFAOYSA-N
MW350.53 g/mol
LogP4.89
Rot. Bonds8

About N-[(4-heptoxyphenyl)carbamothioyl]-2,2-dimethylpropanamide

N-[(4-heptoxyphenyl)carbamothioyl]-2,2-dimethylpropanamide (PubChem CID 4951646) has the molecular formula C19H30N2O2S and a molecular weight of 350.53 g/mol. Its IUPAC name is N-[(4-heptoxyphenyl)carbamothioyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[(4-heptoxyphenyl)carbamothioyl]-2,2-dimethylpropanamide
PubChem CID4951646
Molecular FormulaC19H30N2O2S
Molecular Weight350.53 g/mol
Exact Mass350.20
IUPAC NameN-[(4-heptoxyphenyl)carbamothioyl]-2,2-dimethylpropanamide
SMILESCCCCCCCOc1ccc(NC(=S)NC(=O)C(C)(C)C)cc1
InChIInChI=1S/C19H30N2O2S/c1-5-6-7-8-9-14-23-16-12-10-15(11-13-16)20-18(24)21-17(22)19(2,3)4/h10-13H,5-9,14H2,1-4H3,(H2,20,21,22,24)
InChIKeyRHRSSLYICUUEQZ-UHFFFAOYSA-N
XLogP4.89
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
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

2,2-dimethyl-N-[(4-propoxyphenyl)carbamothioyl]propanamide
CID 4943273
2,2-dimethyl-N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]propanamide
CID 4950054
N-[(4-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4951656
N-[(4-heptoxyphenyl)carbamothioyl]-3-methylbutanamide
CID 4951640
N-[(4-heptoxyphenyl)carbamothioyl]cyclopropanecarboxamide
CID 4951619
4-heptoxy-N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]benzamide
CID 4951029
5-(2,5-dimethylphenoxy)-N-[(4-heptoxyphenyl)carbamothioyl]-2,2-dimethylpentanamide
CID 54784310
4-[(4-hexoxybenzoyl)carbamothioylamino]benzamide
CID 4933896
N-[[4-(2-ethoxyethoxy)phenyl]carbamothioyl]-4-heptoxybenzamide
CID 17130764
N-[(4-heptoxyphenyl)carbamothioyl]thiophene-2-carboxamide
CID 4951604
N-[(4-cyanophenyl)carbamothioyl]-4-hexoxybenzamide
CID 4933897
N-[(4-heptoxyphenyl)carbamothioyl]-2-pentoxybenzamide
CID 4951666

Frequently Asked Questions

What is the IUPAC name of N-[(4-heptoxyphenyl)carbamothioyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[(4-heptoxyphenyl)carbamothioyl]-2,2-dimethylpropanamide (CID 4951646) is N-[(4-heptoxyphenyl)carbamothioyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[(4-heptoxyphenyl)carbamothioyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[(4-heptoxyphenyl)carbamothioyl]-2,2-dimethylpropanamide is CCCCCCCOc1ccc(NC(=S)NC(=O)C(C)(C)C)cc1.
What is the InChIKey of N-[(4-heptoxyphenyl)carbamothioyl]-2,2-dimethylpropanamide?
The InChIKey is RHRSSLYICUUEQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O2S/c1-5-6-7-8-9-14-23-16-12-10-15(11-13-16)20-18(24)21-17(22)19(2,3)4/h10-13H,5-9,14H2,1-4H3,(H2,20,21,22,24).
What are the key properties of N-[(4-heptoxyphenyl)carbamothioyl]-2,2-dimethylpropanamide?
N-[(4-heptoxyphenyl)carbamothioyl]-2,2-dimethylpropanamide has a molecular weight of 350.53 g/mol, XLogP of 4.89, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-heptoxyphenyl)carbamothioyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 4951646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).