N-(3-carbamothioylpentan-3-yl)-2-ethoxybenzamide

C15H22N2O2S — CID 61121162

IUPACN-(3-carbamothioylpentan-3-yl)-2-ethoxybenzamide
SMILESCCOc1ccccc1C(=O)NC(CC)(CC)C(N)=S
InChIInChI=1S/C15H22N2O2S/c1-4-15(5-2,14(16)20)17-13(18)11-9-7-8-10-12(11)19-6-3/h7-10H,4-6H2,1-3H3,(H2,16,20)(H,17,18)
InChIKeyXMUPGIUSZNKFJT-UHFFFAOYSA-N
MW294.42 g/mol
LogP2.66
Rot. Bonds7

About N-(3-carbamothioylpentan-3-yl)-2-ethoxybenzamide

N-(3-carbamothioylpentan-3-yl)-2-ethoxybenzamide (PubChem CID 61121162) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is N-(3-carbamothioylpentan-3-yl)-2-ethoxybenzamide.

Molecular Properties

Compound NameN-(3-carbamothioylpentan-3-yl)-2-ethoxybenzamide
PubChem CID61121162
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC NameN-(3-carbamothioylpentan-3-yl)-2-ethoxybenzamide
SMILESCCOc1ccccc1C(=O)NC(CC)(CC)C(N)=S
InChIInChI=1S/C15H22N2O2S/c1-4-15(5-2,14(16)20)17-13(18)11-9-7-8-10-12(11)19-6-3/h7-10H,4-6H2,1-3H3,(H2,16,20)(H,17,18)
InChIKeyXMUPGIUSZNKFJT-UHFFFAOYSA-N
XLogP2.66
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[(2-ethoxybenzoyl)amino]-2-ethylbutanoic acid
CID 79806934
N-(2-cyanopropan-2-yl)-2-ethoxybenzamide
CID 54904382
N-(2-amino-2-ethylbutyl)-2-ethoxybenzamide
CID 81484030
N-(3-carbamothioylpentan-3-yl)-2,4-dimethoxybenzamide
CID 61120433
2-ethyl-2-[(2-prop-2-enoxybenzoyl)amino]butanoic acid
CID 79813929
ethyl 2-[(2-ethoxybenzoyl)amino]acetate
CID 4056517
ethane;2-ethoxy-N-methylbenzamide
CID 142472808
ethyl 2-[(2-ethoxybenzoyl)amino]-3,3,3-trifluoro-2-hydroxypropanoate
CID 2729392
ethyl 2-[(2-ethoxybenzoyl)carbamothioylamino]acetate
CID 18822963
2-ethoxy-N-[4-[(2-ethoxybenzoyl)amino]phenyl]benzamide
CID 1011206
3-(2-ethoxyphenyl)-3-oxopropanamide
CID 76851157
N-tert-butyl-2-[(2-ethoxybenzoyl)carbamothioylamino]benzamide
CID 4926914

Frequently Asked Questions

What is the IUPAC name of N-(3-carbamothioylpentan-3-yl)-2-ethoxybenzamide?
The IUPAC name of N-(3-carbamothioylpentan-3-yl)-2-ethoxybenzamide (CID 61121162) is N-(3-carbamothioylpentan-3-yl)-2-ethoxybenzamide.
What is the SMILES notation for N-(3-carbamothioylpentan-3-yl)-2-ethoxybenzamide?
The canonical SMILES for N-(3-carbamothioylpentan-3-yl)-2-ethoxybenzamide is CCOc1ccccc1C(=O)NC(CC)(CC)C(N)=S.
What is the InChIKey of N-(3-carbamothioylpentan-3-yl)-2-ethoxybenzamide?
The InChIKey is XMUPGIUSZNKFJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S/c1-4-15(5-2,14(16)20)17-13(18)11-9-7-8-10-12(11)19-6-3/h7-10H,4-6H2,1-3H3,(H2,16,20)(H,17,18).
What are the key properties of N-(3-carbamothioylpentan-3-yl)-2-ethoxybenzamide?
N-(3-carbamothioylpentan-3-yl)-2-ethoxybenzamide has a molecular weight of 294.42 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-carbamothioylpentan-3-yl)-2-ethoxybenzamide is sourced from PubChem (CID 61121162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).