N-(3-carbamothioylpentan-3-yl)-3-propan-2-yloxybenzamide

C16H24N2O2S — CID 62920330

IUPACN-(3-carbamothioylpentan-3-yl)-3-propan-2-yloxybenzamide
SMILESCCC(CC)(NC(=O)c1cccc(OC(C)C)c1)C(N)=S
InChIInChI=1S/C16H24N2O2S/c1-5-16(6-2,15(17)21)18-14(19)12-8-7-9-13(10-12)20-11(3)4/h7-11H,5-6H2,1-4H3,(H2,17,21)(H,18,19)
InChIKeyJOLWGYWZXNTDTB-UHFFFAOYSA-N
MW308.45 g/mol
LogP3.05
Rot. Bonds7

About N-(3-carbamothioylpentan-3-yl)-3-propan-2-yloxybenzamide

N-(3-carbamothioylpentan-3-yl)-3-propan-2-yloxybenzamide (PubChem CID 62920330) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is N-(3-carbamothioylpentan-3-yl)-3-propan-2-yloxybenzamide.

Molecular Properties

Compound NameN-(3-carbamothioylpentan-3-yl)-3-propan-2-yloxybenzamide
PubChem CID62920330
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC NameN-(3-carbamothioylpentan-3-yl)-3-propan-2-yloxybenzamide
SMILESCCC(CC)(NC(=O)c1cccc(OC(C)C)c1)C(N)=S
InChIInChI=1S/C16H24N2O2S/c1-5-16(6-2,15(17)21)18-14(19)12-8-7-9-13(10-12)20-11(3)4/h7-11H,5-6H2,1-4H3,(H2,17,21)(H,18,19)
InChIKeyJOLWGYWZXNTDTB-UHFFFAOYSA-N
XLogP3.05
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 53.05
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

N-[3-(aminomethyl)pentan-3-yl]-3-propan-2-yloxybenzamide
CID 63767069
N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-propan-2-yloxybenzamide
CID 107866608
N-propan-2-yl-3-propan-2-yloxybenzamide
CID 8779048
N-(1-amino-1-hydroxyiminopentan-2-yl)-3-propan-2-yloxybenzamide
CID 76977889
N-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-3-methoxybenzamide
CID 61120038
N-[(4-carbamoylphenyl)carbamothioyl]-3-propan-2-yloxybenzamide
CID 17142636
3-(difluoromethoxy)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]benzamide
CID 103602179
N-(2-hydroxy-2-methylpentyl)-3-propan-2-yloxybenzamide
CID 106289382
3-propan-2-yloxy-N-[4-[[4-[(3-propan-2-yloxybenzoyl)amino]phenyl]methyl]phenyl]benzamide
CID 17142916
methyl 3-methyl-2-[(3-propan-2-yloxybenzoyl)amino]butanoate
CID 62919485
N-(4-amino-2-methylbutyl)-3-propan-2-yloxybenzamide
CID 66090435
N-(phenylcarbamothioyl)-3-propan-2-yloxybenzamide
CID 823875

Frequently Asked Questions

What is the IUPAC name of N-(3-carbamothioylpentan-3-yl)-3-propan-2-yloxybenzamide?
The IUPAC name of N-(3-carbamothioylpentan-3-yl)-3-propan-2-yloxybenzamide (CID 62920330) is N-(3-carbamothioylpentan-3-yl)-3-propan-2-yloxybenzamide.
What is the SMILES notation for N-(3-carbamothioylpentan-3-yl)-3-propan-2-yloxybenzamide?
The canonical SMILES for N-(3-carbamothioylpentan-3-yl)-3-propan-2-yloxybenzamide is CCC(CC)(NC(=O)c1cccc(OC(C)C)c1)C(N)=S.
What is the InChIKey of N-(3-carbamothioylpentan-3-yl)-3-propan-2-yloxybenzamide?
The InChIKey is JOLWGYWZXNTDTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-5-16(6-2,15(17)21)18-14(19)12-8-7-9-13(10-12)20-11(3)4/h7-11H,5-6H2,1-4H3,(H2,17,21)(H,18,19).
What are the key properties of N-(3-carbamothioylpentan-3-yl)-3-propan-2-yloxybenzamide?
N-(3-carbamothioylpentan-3-yl)-3-propan-2-yloxybenzamide has a molecular weight of 308.45 g/mol, XLogP of 3.05, 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)-3-propan-2-yloxybenzamide is sourced from PubChem (CID 62920330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).