methyl 3-[bis(prop-2-enyl)carbamothioylcarbamoyl]benzoate

C16H18N2O3S — CID 17175603

IUPACmethyl 3-[bis(prop-2-enyl)carbamothioylcarbamoyl]benzoate
SMILESC=CCN(CC=C)C(=S)NC(=O)c1cccc(C(=O)OC)c1
InChIInChI=1S/C16H18N2O3S/c1-4-9-18(10-5-2)16(22)17-14(19)12-7-6-8-13(11-12)15(20)21-3/h4-8,11H,1-2,9-10H2,3H3,(H,17,19,22)
InChIKeyCMIAGCBTUGXOLA-UHFFFAOYSA-N
MW318.40 g/mol
LogP2.16
Rot. Bonds6

About methyl 3-[bis(prop-2-enyl)carbamothioylcarbamoyl]benzoate

methyl 3-[bis(prop-2-enyl)carbamothioylcarbamoyl]benzoate (PubChem CID 17175603) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is methyl 3-[bis(prop-2-enyl)carbamothioylcarbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[bis(prop-2-enyl)carbamothioylcarbamoyl]benzoate
PubChem CID17175603
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Namemethyl 3-[bis(prop-2-enyl)carbamothioylcarbamoyl]benzoate
SMILESC=CCN(CC=C)C(=S)NC(=O)c1cccc(C(=O)OC)c1
InChIInChI=1S/C16H18N2O3S/c1-4-9-18(10-5-2)16(22)17-14(19)12-7-6-8-13(11-12)15(20)21-3/h4-8,11H,1-2,9-10H2,3H3,(H,17,19,22)
InChIKeyCMIAGCBTUGXOLA-UHFFFAOYSA-N
XLogP2.16
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.16
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

N-[bis(prop-2-enyl)carbamothioyl]-3-bromo-4-(2-methoxyethoxy)benzamide
CID 17356936
methyl 3-[(3-prop-2-enoxyphenyl)carbamothioylcarbamoyl]benzoate
CID 17175695
azane;dimethyl benzene-1,3-dicarboxylate;hydron
CID 175196363
sodium;methyl 3-[prop-2-enyl(propyl)carbamoyl]benzoate;3-[prop-2-enyl(propyl)carbamoyl]benzoic acid;hydroxide
CID 161476314
N-[methyl(prop-2-enyl)carbamothioyl]benzamide
CID 71374205
CID 70265363
CID 70265363
CID 159558349
CID 159558349
methyl 3-(butanoylcarbamoyl)benzoate
CID 70445624
methyl 3-(hydrazinecarbonyl)benzoate;hydrochloride
CID 122507435
methyl 3-methoxycarbothioylbenzoate
CID 141161922
methyl 3-[[4-(dipropylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate
CID 17196582
methyl 3-(pyrrolidine-1-carbothioylcarbamoyl)benzoate
CID 17175572

Frequently Asked Questions

What is the IUPAC name of methyl 3-[bis(prop-2-enyl)carbamothioylcarbamoyl]benzoate?
The IUPAC name of methyl 3-[bis(prop-2-enyl)carbamothioylcarbamoyl]benzoate (CID 17175603) is methyl 3-[bis(prop-2-enyl)carbamothioylcarbamoyl]benzoate.
What is the SMILES notation for methyl 3-[bis(prop-2-enyl)carbamothioylcarbamoyl]benzoate?
The canonical SMILES for methyl 3-[bis(prop-2-enyl)carbamothioylcarbamoyl]benzoate is C=CCN(CC=C)C(=S)NC(=O)c1cccc(C(=O)OC)c1.
What is the InChIKey of methyl 3-[bis(prop-2-enyl)carbamothioylcarbamoyl]benzoate?
The InChIKey is CMIAGCBTUGXOLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-4-9-18(10-5-2)16(22)17-14(19)12-7-6-8-13(11-12)15(20)21-3/h4-8,11H,1-2,9-10H2,3H3,(H,17,19,22).
What are the key properties of methyl 3-[bis(prop-2-enyl)carbamothioylcarbamoyl]benzoate?
methyl 3-[bis(prop-2-enyl)carbamothioylcarbamoyl]benzoate has a molecular weight of 318.40 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[bis(prop-2-enyl)carbamothioylcarbamoyl]benzoate is sourced from PubChem (CID 17175603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).