[3-(propanethioylamino)phenyl] N-(2-butoxyethyl)-N-(4-methylphenyl)carbamate

C23H30N2O3S — CID 154176695

IUPAC[3-(propanethioylamino)phenyl] N-(2-butoxyethyl)-N-(4-methylphenyl)carbamate
SMILESCCCCOCCN(C(=O)Oc1cccc(NC(=S)CC)c1)c1ccc(C)cc1
InChIInChI=1S/C23H30N2O3S/c1-4-6-15-27-16-14-25(20-12-10-18(3)11-13-20)23(26)28-21-9-7-8-19(17-21)24-22(29)5-2/h7-13,17H,4-6,14-16H2,1-3H3,(H,24,29)
InChIKeyYICHVUSZVXAHFH-UHFFFAOYSA-N
MW414.57 g/mol
LogP5.97
Rot. Bonds10

About [3-(propanethioylamino)phenyl] N-(2-butoxyethyl)-N-(4-methylphenyl)carbamate

[3-(propanethioylamino)phenyl] N-(2-butoxyethyl)-N-(4-methylphenyl)carbamate (PubChem CID 154176695) has the molecular formula C23H30N2O3S and a molecular weight of 414.57 g/mol. Its IUPAC name is [3-(propanethioylamino)phenyl] N-(2-butoxyethyl)-N-(4-methylphenyl)carbamate.

Molecular Properties

Compound Name[3-(propanethioylamino)phenyl] N-(2-butoxyethyl)-N-(4-methylphenyl)carbamate
PubChem CID154176695
Molecular FormulaC23H30N2O3S
Molecular Weight414.57 g/mol
Exact Mass414.20
IUPAC Name[3-(propanethioylamino)phenyl] N-(2-butoxyethyl)-N-(4-methylphenyl)carbamate
SMILESCCCCOCCN(C(=O)Oc1cccc(NC(=S)CC)c1)c1ccc(C)cc1
InChIInChI=1S/C23H30N2O3S/c1-4-6-15-27-16-14-25(20-12-10-18(3)11-13-20)23(26)28-21-9-7-8-19(17-21)24-22(29)5-2/h7-13,17H,4-6,14-16H2,1-3H3,(H,24,29)
InChIKeyYICHVUSZVXAHFH-UHFFFAOYSA-N
XLogP5.97
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.57
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

[3-(ethanethioylamino)phenyl] N-(2-ethoxyethyl)-N-(3-methylphenyl)carbamate
CID 154324215
[3-(propanoylamino)phenyl] N-(2-ethoxyethyl)-N-phenylcarbamate
CID 54282539
[3-(ethanethioylamino)phenyl] N-(2-methoxyethyl)-N-(4-methoxyphenyl)carbamate
CID 154117139
[3-(propan-2-yloxycarbonylamino)phenyl] N-(2-bromoethyl)-N-(4-methylphenyl)carbamate
CID 57260750
[3-(2-methylpropoxycarbonylamino)phenyl] N-(2-ethoxyethyl)-N-phenylcarbamate
CID 154122641
[3-(prop-2-ynoxycarbonylamino)phenyl] N-butyl-N-phenylcarbamate
CID 14372424
N-(3-heptoxyphenyl)-4-methylbenzamide
CID 17138098
[3-(ethoxycarbonylamino)phenyl] N-butyl-N-ethylcarbamate
CID 57037994
N-[(3-hexoxyphenyl)carbamothioyl]-4-methylbenzamide
CID 17094900
O-[3-(methylcarbamoylamino)phenyl] N-(cyanomethyl)-N-(4-methylphenyl)carbamothioate
CID 54053966
[3-(ethanethioylamino)phenyl] N-(2-bromoethyl)-N-[3-(trifluoromethyl)phenyl]carbamate
CID 57302650
N-(3-hexoxyphenyl)-2-(4-methylphenoxy)propanamide
CID 17094785

Frequently Asked Questions

What is the IUPAC name of [3-(propanethioylamino)phenyl] N-(2-butoxyethyl)-N-(4-methylphenyl)carbamate?
The IUPAC name of [3-(propanethioylamino)phenyl] N-(2-butoxyethyl)-N-(4-methylphenyl)carbamate (CID 154176695) is [3-(propanethioylamino)phenyl] N-(2-butoxyethyl)-N-(4-methylphenyl)carbamate.
What is the SMILES notation for [3-(propanethioylamino)phenyl] N-(2-butoxyethyl)-N-(4-methylphenyl)carbamate?
The canonical SMILES for [3-(propanethioylamino)phenyl] N-(2-butoxyethyl)-N-(4-methylphenyl)carbamate is CCCCOCCN(C(=O)Oc1cccc(NC(=S)CC)c1)c1ccc(C)cc1.
What is the InChIKey of [3-(propanethioylamino)phenyl] N-(2-butoxyethyl)-N-(4-methylphenyl)carbamate?
The InChIKey is YICHVUSZVXAHFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O3S/c1-4-6-15-27-16-14-25(20-12-10-18(3)11-13-20)23(26)28-21-9-7-8-19(17-21)24-22(29)5-2/h7-13,17H,4-6,14-16H2,1-3H3,(H,24,29).
What are the key properties of [3-(propanethioylamino)phenyl] N-(2-butoxyethyl)-N-(4-methylphenyl)carbamate?
[3-(propanethioylamino)phenyl] N-(2-butoxyethyl)-N-(4-methylphenyl)carbamate has a molecular weight of 414.57 g/mol, XLogP of 5.97, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(propanethioylamino)phenyl] N-(2-butoxyethyl)-N-(4-methylphenyl)carbamate is sourced from PubChem (CID 154176695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).