(3-propan-2-ylphenyl) N-methyl-N-morpholin-4-ylsulfanylcarbamate

C15H22N2O3S — CID 88617985

IUPAC(3-propan-2-ylphenyl) N-methyl-N-morpholin-4-ylsulfanylcarbamate
SMILESCC(C)c1cccc(OC(=O)N(C)SN2CCOCC2)c1
InChIInChI=1S/C15H22N2O3S/c1-12(2)13-5-4-6-14(11-13)20-15(18)16(3)21-17-7-9-19-10-8-17/h4-6,11-12H,7-10H2,1-3H3
InChIKeyCRNXRUZXVPNMGG-UHFFFAOYSA-N
MW310.42 g/mol
LogP3.14
Rot. Bonds4

About (3-propan-2-ylphenyl) N-methyl-N-morpholin-4-ylsulfanylcarbamate

(3-propan-2-ylphenyl) N-methyl-N-morpholin-4-ylsulfanylcarbamate (PubChem CID 88617985) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is (3-propan-2-ylphenyl) N-methyl-N-morpholin-4-ylsulfanylcarbamate.

Molecular Properties

Compound Name(3-propan-2-ylphenyl) N-methyl-N-morpholin-4-ylsulfanylcarbamate
PubChem CID88617985
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Name(3-propan-2-ylphenyl) N-methyl-N-morpholin-4-ylsulfanylcarbamate
SMILESCC(C)c1cccc(OC(=O)N(C)SN2CCOCC2)c1
InChIInChI=1S/C15H22N2O3S/c1-12(2)13-5-4-6-14(11-13)20-15(18)16(3)21-17-7-9-19-10-8-17/h4-6,11-12H,7-10H2,1-3H3
InChIKeyCRNXRUZXVPNMGG-UHFFFAOYSA-N
XLogP3.14
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3-propan-2-ylphenyl) N-(2-amino-2-oxoethyl)-N-methylcarbamate
CID 59994554
(3-propan-2-ylphenyl) 2-(dimethylamino)acetate
CID 91261500
4-[3-(3-propan-2-ylphenoxy)propyl]morpholine
CID 42562888
1-morpholin-4-yl-3-(3-propan-2-ylphenoxy)propan-2-ol
CID 110877512
4-[[3-[5-(3-propan-2-ylphenoxy)hexan-2-yl]phenyl]methyl]morpholine
CID 130223062
N-[4-(morpholin-4-ylmethyl)phenyl]-2-(3-propan-2-ylphenoxy)acetamide
CID 108730961
4-oxo-4-(3-propan-2-ylphenoxy)butanoic acid
CID 94263248
[3-[(1S)-1-(dimethylamino)ethyl]phenyl] N,N-bis(trideuteriomethyl)carbamate
CID 169437716
(3-propan-2-ylphenyl) N-propan-2-ylcarbamate
CID 127551398
[3-[(1R)-1-(methylamino)ethyl]phenyl] N,N-dimethylcarbamate
CID 97103071
[3-[(1S)-1-[bis(trideuteriomethyl)amino]ethyl]phenyl] N-ethyl-N-methylcarbamate
CID 10777494
N-(2-hydroxypropyl)-N-methyl-2-(3-propan-2-ylphenoxy)acetamide
CID 55060918

Frequently Asked Questions

What is the IUPAC name of (3-propan-2-ylphenyl) N-methyl-N-morpholin-4-ylsulfanylcarbamate?
The IUPAC name of (3-propan-2-ylphenyl) N-methyl-N-morpholin-4-ylsulfanylcarbamate (CID 88617985) is (3-propan-2-ylphenyl) N-methyl-N-morpholin-4-ylsulfanylcarbamate.
What is the SMILES notation for (3-propan-2-ylphenyl) N-methyl-N-morpholin-4-ylsulfanylcarbamate?
The canonical SMILES for (3-propan-2-ylphenyl) N-methyl-N-morpholin-4-ylsulfanylcarbamate is CC(C)c1cccc(OC(=O)N(C)SN2CCOCC2)c1.
What is the InChIKey of (3-propan-2-ylphenyl) N-methyl-N-morpholin-4-ylsulfanylcarbamate?
The InChIKey is CRNXRUZXVPNMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-12(2)13-5-4-6-14(11-13)20-15(18)16(3)21-17-7-9-19-10-8-17/h4-6,11-12H,7-10H2,1-3H3.
What are the key properties of (3-propan-2-ylphenyl) N-methyl-N-morpholin-4-ylsulfanylcarbamate?
(3-propan-2-ylphenyl) N-methyl-N-morpholin-4-ylsulfanylcarbamate has a molecular weight of 310.42 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-propan-2-ylphenyl) N-methyl-N-morpholin-4-ylsulfanylcarbamate is sourced from PubChem (CID 88617985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).