methyl 4-[3-(carbamothioylamino)phenyl]but-3-ynoate

C12H12N2O2S — CID 170469816

IUPACmethyl 4-[3-(carbamothioylamino)phenyl]but-3-ynoate
SMILESCOC(=O)CC#Cc1cccc(NC(N)=S)c1
InChIInChI=1S/C12H12N2O2S/c1-16-11(15)7-3-5-9-4-2-6-10(8-9)14-12(13)17/h2,4,6,8H,7H2,1H3,(H3,13,14,17)
InChIKeyKKNUMQCMEIYXFV-UHFFFAOYSA-N
MW248.31 g/mol
LogP1.26
Rot. Bonds2

About methyl 4-[3-(carbamothioylamino)phenyl]but-3-ynoate

methyl 4-[3-(carbamothioylamino)phenyl]but-3-ynoate (PubChem CID 170469816) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is methyl 4-[3-(carbamothioylamino)phenyl]but-3-ynoate.

Molecular Properties

Compound Namemethyl 4-[3-(carbamothioylamino)phenyl]but-3-ynoate
PubChem CID170469816
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Namemethyl 4-[3-(carbamothioylamino)phenyl]but-3-ynoate
SMILESCOC(=O)CC#Cc1cccc(NC(N)=S)c1
InChIInChI=1S/C12H12N2O2S/c1-16-11(15)7-3-5-9-4-2-6-10(8-9)14-12(13)17/h2,4,6,8H,7H2,1H3,(H3,13,14,17)
InChIKeyKKNUMQCMEIYXFV-UHFFFAOYSA-N
XLogP1.26
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[4-(carbamothioylamino)phenyl]but-3-ynoate
CID 170469817
[3-(4-bromobut-1-ynyl)phenyl]thiourea
CID 170466430
methyl 4-[3-(hydroxymethyl)phenyl]but-3-ynoate
CID 170469072
methyl 4-[3-(hydroxyiminomethyl)phenyl]but-3-ynoate
CID 170469560
ethyl 4-[3-(2-methoxy-2-oxoethyl)phenyl]but-3-ynoate
CID 170471802
4-(3-anilinophenyl)but-3-ynamide
CID 170474005
[3-(4-chlorobut-1-ynyl)phenyl]urea
CID 170468092
methyl 4-(3-amino-4-fluorophenyl)but-3-ynoate
CID 170469163
methyl 3-(4-amino-4-oxobut-1-ynyl)benzoate
CID 170473312
methyl 6-[3-(methylamino)phenyl]hex-5-ynoate
CID 66954602
methyl 4-(4-hydroxy-3-methylphenyl)but-3-ynoate
CID 170469065
N-[3-(3-aminoprop-1-ynyl)phenyl]-2-methoxybenzamide
CID 60802580

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(carbamothioylamino)phenyl]but-3-ynoate?
The IUPAC name of methyl 4-[3-(carbamothioylamino)phenyl]but-3-ynoate (CID 170469816) is methyl 4-[3-(carbamothioylamino)phenyl]but-3-ynoate.
What is the SMILES notation for methyl 4-[3-(carbamothioylamino)phenyl]but-3-ynoate?
The canonical SMILES for methyl 4-[3-(carbamothioylamino)phenyl]but-3-ynoate is COC(=O)CC#Cc1cccc(NC(N)=S)c1.
What is the InChIKey of methyl 4-[3-(carbamothioylamino)phenyl]but-3-ynoate?
The InChIKey is KKNUMQCMEIYXFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S/c1-16-11(15)7-3-5-9-4-2-6-10(8-9)14-12(13)17/h2,4,6,8H,7H2,1H3,(H3,13,14,17).
What are the key properties of methyl 4-[3-(carbamothioylamino)phenyl]but-3-ynoate?
methyl 4-[3-(carbamothioylamino)phenyl]but-3-ynoate has a molecular weight of 248.31 g/mol, XLogP of 1.26, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(carbamothioylamino)phenyl]but-3-ynoate is sourced from PubChem (CID 170469816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).