dimethyl 2-[2-[bis(prop-2-enyl)carbamothioylsulfanyl]-2-phenylethyl]propanedioate

C20H25NO4S2 — CID 164671082

IUPACdimethyl 2-[2-[bis(prop-2-enyl)carbamothioylsulfanyl]-2-phenylethyl]propanedioate
SMILESC=CCN(CC=C)C(=S)SC(CC(C(=O)OC)C(=O)OC)c1ccccc1
InChIInChI=1S/C20H25NO4S2/c1-5-12-21(13-6-2)20(26)27-17(15-10-8-7-9-11-15)14-16(18(22)24-3)19(23)25-4/h5-11,16-17H,1-2,12-14H2,3-4H3
InChIKeyCBFGYDWIPWAFAD-UHFFFAOYSA-N
MW407.56 g/mol
LogP3.77
Rot. Bonds10

About dimethyl 2-[2-[bis(prop-2-enyl)carbamothioylsulfanyl]-2-phenylethyl]propanedioate

dimethyl 2-[2-[bis(prop-2-enyl)carbamothioylsulfanyl]-2-phenylethyl]propanedioate (PubChem CID 164671082) has the molecular formula C20H25NO4S2 and a molecular weight of 407.56 g/mol. Its IUPAC name is dimethyl 2-[2-[bis(prop-2-enyl)carbamothioylsulfanyl]-2-phenylethyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[2-[bis(prop-2-enyl)carbamothioylsulfanyl]-2-phenylethyl]propanedioate
PubChem CID164671082
Molecular FormulaC20H25NO4S2
Molecular Weight407.56 g/mol
Exact Mass407.12
IUPAC Namedimethyl 2-[2-[bis(prop-2-enyl)carbamothioylsulfanyl]-2-phenylethyl]propanedioate
SMILESC=CCN(CC=C)C(=S)SC(CC(C(=O)OC)C(=O)OC)c1ccccc1
InChIInChI=1S/C20H25NO4S2/c1-5-12-21(13-6-2)20(26)27-17(15-10-8-7-9-11-15)14-16(18(22)24-3)19(23)25-4/h5-11,16-17H,1-2,12-14H2,3-4H3
InChIKeyCBFGYDWIPWAFAD-UHFFFAOYSA-N
XLogP3.77
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl bis(prop-2-enyl)carbamothioylsulfanylformate
CID 15611714
dimethyl 2-[2-(N-methylanilino)but-3-enyl]propanedioate
CID 139267078
methyl 2-phenyl-2-prop-2-enoxyacetate
CID 13341026
methyl (2R)-2-phenyl-2-prop-2-enoxyacetate
CID 5324854
(2R)-2-amino-N-ethyl-2-phenyl-N-prop-2-enylacetamide
CID 81426075
methyl 4-phenyl-2-(prop-2-enylamino)pentanoate
CID 62353675
4-hydroxy-2-methoxycarbonyl-4-phenylbutanoic acid
CID 103973363
methyl 2-phenyl-2-(prop-2-enylamino)acetate
CID 21300031
1-phenylethyl(prop-2-enyl)carbamic acid
CID 57372880
2-[(3-amino-2-methyl-3-phenylpropanoyl)-prop-2-enylamino]acetic acid
CID 80552743
(2S)-2-amino-2-phenyl-N-prop-2-enyl-N-propylacetamide
CID 104898275
ethane;methyl 2-phenylbut-3-enoate
CID 177056138

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[2-[bis(prop-2-enyl)carbamothioylsulfanyl]-2-phenylethyl]propanedioate?
The IUPAC name of dimethyl 2-[2-[bis(prop-2-enyl)carbamothioylsulfanyl]-2-phenylethyl]propanedioate (CID 164671082) is dimethyl 2-[2-[bis(prop-2-enyl)carbamothioylsulfanyl]-2-phenylethyl]propanedioate.
What is the SMILES notation for dimethyl 2-[2-[bis(prop-2-enyl)carbamothioylsulfanyl]-2-phenylethyl]propanedioate?
The canonical SMILES for dimethyl 2-[2-[bis(prop-2-enyl)carbamothioylsulfanyl]-2-phenylethyl]propanedioate is C=CCN(CC=C)C(=S)SC(CC(C(=O)OC)C(=O)OC)c1ccccc1.
What is the InChIKey of dimethyl 2-[2-[bis(prop-2-enyl)carbamothioylsulfanyl]-2-phenylethyl]propanedioate?
The InChIKey is CBFGYDWIPWAFAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO4S2/c1-5-12-21(13-6-2)20(26)27-17(15-10-8-7-9-11-15)14-16(18(22)24-3)19(23)25-4/h5-11,16-17H,1-2,12-14H2,3-4H3.
What are the key properties of dimethyl 2-[2-[bis(prop-2-enyl)carbamothioylsulfanyl]-2-phenylethyl]propanedioate?
dimethyl 2-[2-[bis(prop-2-enyl)carbamothioylsulfanyl]-2-phenylethyl]propanedioate has a molecular weight of 407.56 g/mol, XLogP of 3.77, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[2-[bis(prop-2-enyl)carbamothioylsulfanyl]-2-phenylethyl]propanedioate is sourced from PubChem (CID 164671082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).