[2-[1-(2,6-dimethylphenoxy)propan-2-ylamino]-2-oxoethyl] N,N-dimethylcarbamodithioate

C16H24N2O2S2 — CID 3867912

IUPAC[2-[1-(2,6-dimethylphenoxy)propan-2-ylamino]-2-oxoethyl] N,N-dimethylcarbamodithioate
SMILESCc1cccc(C)c1OCC(C)NC(=O)CSC(=S)N(C)C
InChIInChI=1S/C16H24N2O2S2/c1-11-7-6-8-12(2)15(11)20-9-13(3)17-14(19)10-22-16(21)18(4)5/h6-8,13H,9-10H2,1-5H3,(H,17,19)
InChIKeyZNVPHDHGEVDTJU-UHFFFAOYSA-N
MW340.51 g/mol
LogP2.77
Rot. Bonds6

About [2-[1-(2,6-dimethylphenoxy)propan-2-ylamino]-2-oxoethyl] N,N-dimethylcarbamodithioate

[2-[1-(2,6-dimethylphenoxy)propan-2-ylamino]-2-oxoethyl] N,N-dimethylcarbamodithioate (PubChem CID 3867912) has the molecular formula C16H24N2O2S2 and a molecular weight of 340.51 g/mol. Its IUPAC name is [2-[1-(2,6-dimethylphenoxy)propan-2-ylamino]-2-oxoethyl] N,N-dimethylcarbamodithioate.

Molecular Properties

Compound Name[2-[1-(2,6-dimethylphenoxy)propan-2-ylamino]-2-oxoethyl] N,N-dimethylcarbamodithioate
PubChem CID3867912
Molecular FormulaC16H24N2O2S2
Molecular Weight340.51 g/mol
Exact Mass340.13
IUPAC Name[2-[1-(2,6-dimethylphenoxy)propan-2-ylamino]-2-oxoethyl] N,N-dimethylcarbamodithioate
SMILESCc1cccc(C)c1OCC(C)NC(=O)CSC(=S)N(C)C
InChIInChI=1S/C16H24N2O2S2/c1-11-7-6-8-12(2)15(11)20-9-13(3)17-14(19)10-22-16(21)18(4)5/h6-8,13H,9-10H2,1-5H3,(H,17,19)
InChIKeyZNVPHDHGEVDTJU-UHFFFAOYSA-N
XLogP2.77
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.51
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(2,6-dimethylphenoxy)propan-2-yl]-2-(methylamino)acetamide;hydrochloride
CID 119745978
2-(cyclopropylmethylamino)-N-[1-(2,6-dimethylphenoxy)propan-2-yl]acetamide;hydrochloride
CID 119745985
3-[bis(2-hydroxyethyl)amino]-N-[(2R)-1-(2,6-dimethylphenoxy)propan-2-yl]propanamide
CID 102200968
2-(diaminomethylideneamino)-N-[1-(2,6-dimethylphenoxy)propan-2-yl]acetamide
CID 57406196
N-[1-(2,6-dimethylphenoxy)propan-2-yl]benzamide
CID 139460648
N-[1-(2,6-dimethylphenoxy)propan-2-yl]benzamide;hydrochloride
CID 164614215
N-[1-(2-methylphenoxy)propan-2-yl]-2-phenylsulfanylacetamide
CID 132650617
1-(2-chloro-6-methylphenoxy)propan-2-ylcarbamic acid
CID 54136497
3-(2,6-dimethylphenoxy)-N-(4-hydroxybutan-2-yl)propanamide
CID 115283597
1-benzyl-3-[1-(2,6-dimethylphenoxy)propan-2-yl]urea
CID 3391401
N-[1-(2,6-dimethylphenoxy)propan-2-yl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
CID 70740526
4-(cyclobutanecarbonyl)-N-[1-(2,6-dimethylphenoxy)propan-2-yl]piperazine-1-carboxamide
CID 119071313

Frequently Asked Questions

What is the IUPAC name of [2-[1-(2,6-dimethylphenoxy)propan-2-ylamino]-2-oxoethyl] N,N-dimethylcarbamodithioate?
The IUPAC name of [2-[1-(2,6-dimethylphenoxy)propan-2-ylamino]-2-oxoethyl] N,N-dimethylcarbamodithioate (CID 3867912) is [2-[1-(2,6-dimethylphenoxy)propan-2-ylamino]-2-oxoethyl] N,N-dimethylcarbamodithioate.
What is the SMILES notation for [2-[1-(2,6-dimethylphenoxy)propan-2-ylamino]-2-oxoethyl] N,N-dimethylcarbamodithioate?
The canonical SMILES for [2-[1-(2,6-dimethylphenoxy)propan-2-ylamino]-2-oxoethyl] N,N-dimethylcarbamodithioate is Cc1cccc(C)c1OCC(C)NC(=O)CSC(=S)N(C)C.
What is the InChIKey of [2-[1-(2,6-dimethylphenoxy)propan-2-ylamino]-2-oxoethyl] N,N-dimethylcarbamodithioate?
The InChIKey is ZNVPHDHGEVDTJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S2/c1-11-7-6-8-12(2)15(11)20-9-13(3)17-14(19)10-22-16(21)18(4)5/h6-8,13H,9-10H2,1-5H3,(H,17,19).
What are the key properties of [2-[1-(2,6-dimethylphenoxy)propan-2-ylamino]-2-oxoethyl] N,N-dimethylcarbamodithioate?
[2-[1-(2,6-dimethylphenoxy)propan-2-ylamino]-2-oxoethyl] N,N-dimethylcarbamodithioate has a molecular weight of 340.51 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(2,6-dimethylphenoxy)propan-2-ylamino]-2-oxoethyl] N,N-dimethylcarbamodithioate is sourced from PubChem (CID 3867912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).