methyl 2-[bis(prop-2-enyl)carbamothioylamino]-5-methylthiophene-3-carboxylate

C14H18N2O2S2 — CID 19653106

IUPACmethyl 2-[bis(prop-2-enyl)carbamothioylamino]-5-methylthiophene-3-carboxylate
SMILESC=CCN(CC=C)C(=S)Nc1sc(C)cc1C(=O)OC
InChIInChI=1S/C14H18N2O2S2/c1-5-7-16(8-6-2)14(19)15-12-11(13(17)18-4)9-10(3)20-12/h5-6,9H,1-2,7-8H2,3-4H3,(H,15,19)
InChIKeyXHXJTOOGKLAULE-UHFFFAOYSA-N
MW310.44 g/mol
LogP3.21
Rot. Bonds6

About methyl 2-[bis(prop-2-enyl)carbamothioylamino]-5-methylthiophene-3-carboxylate

methyl 2-[bis(prop-2-enyl)carbamothioylamino]-5-methylthiophene-3-carboxylate (PubChem CID 19653106) has the molecular formula C14H18N2O2S2 and a molecular weight of 310.44 g/mol. Its IUPAC name is methyl 2-[bis(prop-2-enyl)carbamothioylamino]-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[bis(prop-2-enyl)carbamothioylamino]-5-methylthiophene-3-carboxylate
PubChem CID19653106
Molecular FormulaC14H18N2O2S2
Molecular Weight310.44 g/mol
Exact Mass310.08
IUPAC Namemethyl 2-[bis(prop-2-enyl)carbamothioylamino]-5-methylthiophene-3-carboxylate
SMILESC=CCN(CC=C)C(=S)Nc1sc(C)cc1C(=O)OC
InChIInChI=1S/C14H18N2O2S2/c1-5-7-16(8-6-2)14(19)15-12-11(13(17)18-4)9-10(3)20-12/h5-6,9H,1-2,7-8H2,3-4H3,(H,15,19)
InChIKeyXHXJTOOGKLAULE-UHFFFAOYSA-N
XLogP3.21
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(dipropylcarbamothioylamino)-5-methylthiophene-3-carboxylate
CID 19653039
methyl 2-[[(1R)-2,2-dibromo-1-methylcyclopropanecarbonyl]amino]-5-methylthiophene-3-carboxylate
CID 2166475
methyl 5-methyl-2-[(4-methylphenyl)methylcarbamothioylamino]thiophene-3-carboxylate
CID 4506209
4-[(3-methoxycarbonyl-5-methylthiophen-2-yl)amino]-4-oxobut-2-enoate
CID 7454892
methyl 5-methyl-2-(4-phenylbutylcarbamothioylamino)thiophene-3-carboxylate
CID 19650194
methyl 5-methyl-2-(pyridin-4-ylmethylcarbamothioylamino)thiophene-3-carboxylate
CID 4507962
methyl 5-methyl-2-(6-methylheptan-2-ylcarbamothioylamino)thiophene-3-carboxylate
CID 19652444
methyl 2-[(3-hydroxyphenyl)carbamothioylamino]-5-methylthiophene-3-carboxylate
CID 17255567
methyl 5-benzyl-2-(dibenzylcarbamothioylamino)thiophene-3-carboxylate
CID 19653564
methyl 2-[(4,5-dimethylthiophene-2-carbonyl)amino]-5-methylthiophene-3-carboxylate
CID 17024350
methyl 2-(benzhydrylcarbamothioylamino)-5-methylthiophene-3-carboxylate
CID 19651973
methyl 2-[[(3R,5R)-3,5-dimethylpiperidine-1-carbothioyl]amino]-5-methylthiophene-3-carboxylate
CID 40646186

Frequently Asked Questions

What is the IUPAC name of methyl 2-[bis(prop-2-enyl)carbamothioylamino]-5-methylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[bis(prop-2-enyl)carbamothioylamino]-5-methylthiophene-3-carboxylate (CID 19653106) is methyl 2-[bis(prop-2-enyl)carbamothioylamino]-5-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[bis(prop-2-enyl)carbamothioylamino]-5-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[bis(prop-2-enyl)carbamothioylamino]-5-methylthiophene-3-carboxylate is C=CCN(CC=C)C(=S)Nc1sc(C)cc1C(=O)OC.
What is the InChIKey of methyl 2-[bis(prop-2-enyl)carbamothioylamino]-5-methylthiophene-3-carboxylate?
The InChIKey is XHXJTOOGKLAULE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S2/c1-5-7-16(8-6-2)14(19)15-12-11(13(17)18-4)9-10(3)20-12/h5-6,9H,1-2,7-8H2,3-4H3,(H,15,19).
What are the key properties of methyl 2-[bis(prop-2-enyl)carbamothioylamino]-5-methylthiophene-3-carboxylate?
methyl 2-[bis(prop-2-enyl)carbamothioylamino]-5-methylthiophene-3-carboxylate has a molecular weight of 310.44 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[bis(prop-2-enyl)carbamothioylamino]-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 19653106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).