methyl 4-[[(4S)-3,4-dihydro-2H-chromen-4-yl]carbamothioylamino]butanoate

C15H20N2O3S — CID 9095280

IUPACmethyl 4-[[(4S)-3,4-dihydro-2H-chromen-4-yl]carbamothioylamino]butanoate
SMILESCOC(=O)CCCNC(=S)N[C@H]1CCOc2ccccc21
InChIInChI=1S/C15H20N2O3S/c1-19-14(18)7-4-9-16-15(21)17-12-8-10-20-13-6-3-2-5-11(12)13/h2-3,5-6,12H,4,7-10H2,1H3,(H2,16,17,21)/t12-/m0/s1
InChIKeyBCFYGOZCQWURFX-LBPRGKRZSA-N
MW308.40 g/mol
LogP1.93
Rot. Bonds5

About methyl 4-[[(4S)-3,4-dihydro-2H-chromen-4-yl]carbamothioylamino]butanoate

methyl 4-[[(4S)-3,4-dihydro-2H-chromen-4-yl]carbamothioylamino]butanoate (PubChem CID 9095280) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is methyl 4-[[(4S)-3,4-dihydro-2H-chromen-4-yl]carbamothioylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[(4S)-3,4-dihydro-2H-chromen-4-yl]carbamothioylamino]butanoate
PubChem CID9095280
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Namemethyl 4-[[(4S)-3,4-dihydro-2H-chromen-4-yl]carbamothioylamino]butanoate
SMILESCOC(=O)CCCNC(=S)N[C@H]1CCOc2ccccc21
InChIInChI=1S/C15H20N2O3S/c1-19-14(18)7-4-9-16-15(21)17-12-8-10-20-13-6-3-2-5-11(12)13/h2-3,5-6,12H,4,7-10H2,1H3,(H2,16,17,21)/t12-/m0/s1
InChIKeyBCFYGOZCQWURFX-LBPRGKRZSA-N
XLogP1.93
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(4S)-3,4-dihydro-2H-chromen-4-yl]carbamothioylamino]butanoate?
The IUPAC name of methyl 4-[[(4S)-3,4-dihydro-2H-chromen-4-yl]carbamothioylamino]butanoate (CID 9095280) is methyl 4-[[(4S)-3,4-dihydro-2H-chromen-4-yl]carbamothioylamino]butanoate.
What is the SMILES notation for methyl 4-[[(4S)-3,4-dihydro-2H-chromen-4-yl]carbamothioylamino]butanoate?
The canonical SMILES for methyl 4-[[(4S)-3,4-dihydro-2H-chromen-4-yl]carbamothioylamino]butanoate is COC(=O)CCCNC(=S)N[C@H]1CCOc2ccccc21.
What is the InChIKey of methyl 4-[[(4S)-3,4-dihydro-2H-chromen-4-yl]carbamothioylamino]butanoate?
The InChIKey is BCFYGOZCQWURFX-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-19-14(18)7-4-9-16-15(21)17-12-8-10-20-13-6-3-2-5-11(12)13/h2-3,5-6,12H,4,7-10H2,1H3,(H2,16,17,21)/t12-/m0/s1.
What are the key properties of methyl 4-[[(4S)-3,4-dihydro-2H-chromen-4-yl]carbamothioylamino]butanoate?
methyl 4-[[(4S)-3,4-dihydro-2H-chromen-4-yl]carbamothioylamino]butanoate has a molecular weight of 308.40 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(4S)-3,4-dihydro-2H-chromen-4-yl]carbamothioylamino]butanoate is sourced from PubChem (CID 9095280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).