methyl bis(prop-2-enyl)carbamothioylsulfanylformate

C9H13NO2S2 — CID 15611714

IUPACmethyl bis(prop-2-enyl)carbamothioylsulfanylformate
SMILESC=CCN(CC=C)C(=S)SC(=O)OC
InChIInChI=1S/C9H13NO2S2/c1-4-6-10(7-5-2)8(13)14-9(11)12-3/h4-5H,1-2,6-7H2,3H3
InChIKeyUHRMOJQJBKVYCJ-UHFFFAOYSA-N
MW231.34 g/mol
LogP2.44
Rot. Bonds4

About methyl bis(prop-2-enyl)carbamothioylsulfanylformate

methyl bis(prop-2-enyl)carbamothioylsulfanylformate (PubChem CID 15611714) has the molecular formula C9H13NO2S2 and a molecular weight of 231.34 g/mol. Its IUPAC name is methyl bis(prop-2-enyl)carbamothioylsulfanylformate.

Molecular Properties

Compound Namemethyl bis(prop-2-enyl)carbamothioylsulfanylformate
PubChem CID15611714
Molecular FormulaC9H13NO2S2
Molecular Weight231.34 g/mol
Exact Mass231.04
IUPAC Namemethyl bis(prop-2-enyl)carbamothioylsulfanylformate
SMILESC=CCN(CC=C)C(=S)SC(=O)OC
InChIInChI=1S/C9H13NO2S2/c1-4-6-10(7-5-2)8(13)14-9(11)12-3/h4-5H,1-2,6-7H2,3H3
InChIKeyUHRMOJQJBKVYCJ-UHFFFAOYSA-N
XLogP2.44
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[bis(prop-2-enyl)carbamothioylsulfanyl]-2-methylpropanoic acid
CID 71364444
ethyl 2-[bis(prop-2-enyl)carbamothioylsulfanyl]acetate
CID 50941724
dimethyl 2-[2-[bis(prop-2-enyl)carbamothioylsulfanyl]-2-phenylethyl]propanedioate
CID 164671082
methyl 2-[[2-[bis(prop-2-enyl)amino]-2-oxoethyl]-(2-methoxy-2-oxoethyl)amino]acetate
CID 62954660
methyl N-methyl-N-prop-2-enylcarbamate
CID 116657055
dimethyl (E)-2-[bis(prop-2-enyl)amino]-3-prop-2-enylbut-2-enedioate
CID 11471484
3-prop-1-en-2-yl-1,1-bis(prop-2-enyl)urea
CID 108910247
N-(2-methoxyethyl)-3-oxo-N-prop-2-enylbutanamide
CID 103338945
N,N-bis(prop-2-enyl)carbamoyl fluoride
CID 21354913
N,N'-dimethyl-N,N'-bis(prop-2-enyl)oxamide
CID 71483404
methyl 2-[bis(prop-2-enyl)amino]acetate;hydrochloride
CID 173397356
1-ethyl-3-methyl-1-prop-2-enylurea
CID 115597941

Frequently Asked Questions

What is the IUPAC name of methyl bis(prop-2-enyl)carbamothioylsulfanylformate?
The IUPAC name of methyl bis(prop-2-enyl)carbamothioylsulfanylformate (CID 15611714) is methyl bis(prop-2-enyl)carbamothioylsulfanylformate.
What is the SMILES notation for methyl bis(prop-2-enyl)carbamothioylsulfanylformate?
The canonical SMILES for methyl bis(prop-2-enyl)carbamothioylsulfanylformate is C=CCN(CC=C)C(=S)SC(=O)OC.
What is the InChIKey of methyl bis(prop-2-enyl)carbamothioylsulfanylformate?
The InChIKey is UHRMOJQJBKVYCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2S2/c1-4-6-10(7-5-2)8(13)14-9(11)12-3/h4-5H,1-2,6-7H2,3H3.
What are the key properties of methyl bis(prop-2-enyl)carbamothioylsulfanylformate?
methyl bis(prop-2-enyl)carbamothioylsulfanylformate has a molecular weight of 231.34 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl bis(prop-2-enyl)carbamothioylsulfanylformate is sourced from PubChem (CID 15611714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).