methyl (2E)-2-(prop-2-enylcarbamothioylhydrazinylidene)propanoate

C8H13N3O2S — CID 177489493

IUPACmethyl (2E)-2-(prop-2-enylcarbamothioylhydrazinylidene)propanoate
SMILESC=CCNC(=S)N/N=C(\C)C(=O)OC
InChIInChI=1S/C8H13N3O2S/c1-4-5-9-8(14)11-10-6(2)7(12)13-3/h4H,1,5H2,2-3H3,(H2,9,11,14)/b10-6+
InChIKeyPBGKLZMFOTYECG-UXBLZVDNSA-N
MW215.28 g/mol
LogP0.19
Rot. Bonds4

About methyl (2E)-2-(prop-2-enylcarbamothioylhydrazinylidene)propanoate

methyl (2E)-2-(prop-2-enylcarbamothioylhydrazinylidene)propanoate (PubChem CID 177489493) has the molecular formula C8H13N3O2S and a molecular weight of 215.28 g/mol. Its IUPAC name is methyl (2E)-2-(prop-2-enylcarbamothioylhydrazinylidene)propanoate.

Molecular Properties

Compound Namemethyl (2E)-2-(prop-2-enylcarbamothioylhydrazinylidene)propanoate
PubChem CID177489493
Molecular FormulaC8H13N3O2S
Molecular Weight215.28 g/mol
Exact Mass215.07
IUPAC Namemethyl (2E)-2-(prop-2-enylcarbamothioylhydrazinylidene)propanoate
SMILESC=CCNC(=S)N/N=C(\C)C(=O)OC
InChIInChI=1S/C8H13N3O2S/c1-4-5-9-8(14)11-10-6(2)7(12)13-3/h4H,1,5H2,2-3H3,(H2,9,11,14)/b10-6+
InChIKeyPBGKLZMFOTYECG-UXBLZVDNSA-N
XLogP0.19
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.28
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(E)-[(E)-4-(4-methoxyphenyl)but-3-en-2-ylidene]amino]-3-prop-2-enylthiourea
CID 54611263
1-[(Z)-1-(4-nitrophenyl)ethylideneamino]-3-prop-2-enylthiourea
CID 6046669
1-prop-2-enyl-3-(1-thiophen-2-ylethylideneamino)thiourea
CID 2792561
methyl (2E)-2-(ethoxycarbonylhydrazinylidene)propanoate
CID 121226690
1-(2-methoxyethyl)-3-prop-2-enylthiourea
CID 19652099
methyl (Z)-3-(prop-2-enylamino)but-2-enoate
CID 14025142
1-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-3-prop-2-enylthiourea
CID 135731090
tert-butyl N-(prop-2-enylcarbamothioylamino)carbamate
CID 3582020
1-[(Z)-1-phenylpentylideneamino]-3-prop-2-enylthiourea
CID 8978817
N-[4-hydroxy-3-[(E)-C-methyl-N-(prop-2-enylcarbamothioylamino)carbonimidoyl]phenyl]butanamide
CID 135731077
1-[(E)-phenacylideneamino]-3-prop-2-enylthiourea
CID 140501795
1-[1-(2-oxochromen-3-yl)ethylideneamino]-3-prop-2-enylthiourea
CID 78618345

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-(prop-2-enylcarbamothioylhydrazinylidene)propanoate?
The IUPAC name of methyl (2E)-2-(prop-2-enylcarbamothioylhydrazinylidene)propanoate (CID 177489493) is methyl (2E)-2-(prop-2-enylcarbamothioylhydrazinylidene)propanoate.
What is the SMILES notation for methyl (2E)-2-(prop-2-enylcarbamothioylhydrazinylidene)propanoate?
The canonical SMILES for methyl (2E)-2-(prop-2-enylcarbamothioylhydrazinylidene)propanoate is C=CCNC(=S)N/N=C(\C)C(=O)OC.
What is the InChIKey of methyl (2E)-2-(prop-2-enylcarbamothioylhydrazinylidene)propanoate?
The InChIKey is PBGKLZMFOTYECG-UXBLZVDNSA-N. The full InChI is InChI=1S/C8H13N3O2S/c1-4-5-9-8(14)11-10-6(2)7(12)13-3/h4H,1,5H2,2-3H3,(H2,9,11,14)/b10-6+.
What are the key properties of methyl (2E)-2-(prop-2-enylcarbamothioylhydrazinylidene)propanoate?
methyl (2E)-2-(prop-2-enylcarbamothioylhydrazinylidene)propanoate has a molecular weight of 215.28 g/mol, XLogP of 0.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-(prop-2-enylcarbamothioylhydrazinylidene)propanoate is sourced from PubChem (CID 177489493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).