N-[(4-heptoxyphenyl)carbamothioyl]cyclopropanecarboxamide

C18H26N2O2S — CID 4951619

IUPACN-[(4-heptoxyphenyl)carbamothioyl]cyclopropanecarboxamide
SMILESCCCCCCCOc1ccc(NC(=S)NC(=O)C2CC2)cc1
InChIInChI=1S/C18H26N2O2S/c1-2-3-4-5-6-13-22-16-11-9-15(10-12-16)19-18(23)20-17(21)14-7-8-14/h9-12,14H,2-8,13H2,1H3,(H2,19,20,21,23)
InChIKeyQPNVSOMRETYLRT-UHFFFAOYSA-N
MW334.48 g/mol
LogP4.26
Rot. Bonds9

About N-[(4-heptoxyphenyl)carbamothioyl]cyclopropanecarboxamide

N-[(4-heptoxyphenyl)carbamothioyl]cyclopropanecarboxamide (PubChem CID 4951619) has the molecular formula C18H26N2O2S and a molecular weight of 334.48 g/mol. Its IUPAC name is N-[(4-heptoxyphenyl)carbamothioyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[(4-heptoxyphenyl)carbamothioyl]cyclopropanecarboxamide
PubChem CID4951619
Molecular FormulaC18H26N2O2S
Molecular Weight334.48 g/mol
Exact Mass334.17
IUPAC NameN-[(4-heptoxyphenyl)carbamothioyl]cyclopropanecarboxamide
SMILESCCCCCCCOc1ccc(NC(=S)NC(=O)C2CC2)cc1
InChIInChI=1S/C18H26N2O2S/c1-2-3-4-5-6-13-22-16-11-9-15(10-12-16)19-18(23)20-17(21)14-7-8-14/h9-12,14H,2-8,13H2,1H3,(H2,19,20,21,23)
InChIKeyQPNVSOMRETYLRT-UHFFFAOYSA-N
XLogP4.26
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.48
LogP ≤ 54.26
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-propoxyphenyl)carbamothioyl]cyclohexanecarboxamide
CID 4943225
N-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioyl]-4-hexoxybenzamide
CID 4934640
N-[(4-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4951656
N-[[4-(2-ethoxyethoxy)phenyl]carbamothioyl]cyclohexanecarboxamide
CID 17130720
N-[(4-heptoxyphenyl)carbamothioyl]-2,2-dimethylpropanamide
CID 4951646
N-cyclohexyl-4-[(4-heptoxybenzoyl)carbamothioylamino]benzamide
CID 43878562
N-[(4-heptoxyphenyl)carbamothioyl]-3-methylbutanamide
CID 4951640
1-acetyl-N-(4-hexoxyphenyl)piperidine-4-carboxamide
CID 108792203
4-[(4-hexoxybenzoyl)carbamothioylamino]benzamide
CID 4933896
N-[(4-methoxyphenyl)carbamothioyl]cyclopentanecarboxamide
CID 4924408
N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]tetradecanamide
CID 54791321
N-[(2-butoxyphenyl)carbamothioyl]cyclopropanecarboxamide
CID 17087162

Frequently Asked Questions

What is the IUPAC name of N-[(4-heptoxyphenyl)carbamothioyl]cyclopropanecarboxamide?
The IUPAC name of N-[(4-heptoxyphenyl)carbamothioyl]cyclopropanecarboxamide (CID 4951619) is N-[(4-heptoxyphenyl)carbamothioyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[(4-heptoxyphenyl)carbamothioyl]cyclopropanecarboxamide?
The canonical SMILES for N-[(4-heptoxyphenyl)carbamothioyl]cyclopropanecarboxamide is CCCCCCCOc1ccc(NC(=S)NC(=O)C2CC2)cc1.
What is the InChIKey of N-[(4-heptoxyphenyl)carbamothioyl]cyclopropanecarboxamide?
The InChIKey is QPNVSOMRETYLRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2S/c1-2-3-4-5-6-13-22-16-11-9-15(10-12-16)19-18(23)20-17(21)14-7-8-14/h9-12,14H,2-8,13H2,1H3,(H2,19,20,21,23).
What are the key properties of N-[(4-heptoxyphenyl)carbamothioyl]cyclopropanecarboxamide?
N-[(4-heptoxyphenyl)carbamothioyl]cyclopropanecarboxamide has a molecular weight of 334.48 g/mol, XLogP of 4.26, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-heptoxyphenyl)carbamothioyl]cyclopropanecarboxamide is sourced from PubChem (CID 4951619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).