propan-2-yl 4-(cyclopropylcarbamothioylamino)benzoate

C14H18N2O2S — CID 8654514

IUPACpropan-2-yl 4-(cyclopropylcarbamothioylamino)benzoate
SMILESCC(C)OC(=O)c1ccc(NC(=S)NC2CC2)cc1
InChIInChI=1S/C14H18N2O2S/c1-9(2)18-13(17)10-3-5-11(6-4-10)15-14(19)16-12-7-8-12/h3-6,9,12H,7-8H2,1-2H3,(H2,15,16,19)
InChIKeyIPGMUWZKTNYPRF-UHFFFAOYSA-N
MW278.38 g/mol
LogP2.70
Rot. Bonds4

About propan-2-yl 4-(cyclopropylcarbamothioylamino)benzoate

propan-2-yl 4-(cyclopropylcarbamothioylamino)benzoate (PubChem CID 8654514) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is propan-2-yl 4-(cyclopropylcarbamothioylamino)benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-(cyclopropylcarbamothioylamino)benzoate
PubChem CID8654514
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC Namepropan-2-yl 4-(cyclopropylcarbamothioylamino)benzoate
SMILESCC(C)OC(=O)c1ccc(NC(=S)NC2CC2)cc1
InChIInChI=1S/C14H18N2O2S/c1-9(2)18-13(17)10-3-5-11(6-4-10)15-14(19)16-12-7-8-12/h3-6,9,12H,7-8H2,1-2H3,(H2,15,16,19)
InChIKeyIPGMUWZKTNYPRF-UHFFFAOYSA-N
XLogP2.70
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 4-(propan-2-ylcarbamothioylamino)benzoate
CID 8654493
ethyl 4-(cyclododecylcarbamothioylamino)benzoate
CID 19652499
[1-(cyclohexylamino)-1-oxopropan-2-yl] 4-acetamidobenzoate
CID 17483187
4-(cyclohexylcarbamothioylamino)-N-(4-methoxyphenyl)benzamide
CID 8624627
propan-2-yl 4-(piperidine-3-carbonylamino)benzoate
CID 43702839
propan-2-yl 4-[(2,4-difluorophenyl)carbamothioylamino]benzoate
CID 17298800
propan-2-yl 4-[(4-methylbenzoyl)amino]benzoate
CID 718345
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-aminobenzoate
CID 7781150
1-(4-hydroxycyclohexyl)-3-(4-propan-2-ylphenyl)thiourea
CID 8627679
propan-2-yl 4-[(1-aminocyclopropanecarbonyl)amino]benzoate
CID 65466796
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 7507003
methyl 4-[(4-methylcyclohexyl)carbamoylamino]benzoate
CID 17217884

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-(cyclopropylcarbamothioylamino)benzoate?
The IUPAC name of propan-2-yl 4-(cyclopropylcarbamothioylamino)benzoate (CID 8654514) is propan-2-yl 4-(cyclopropylcarbamothioylamino)benzoate.
What is the SMILES notation for propan-2-yl 4-(cyclopropylcarbamothioylamino)benzoate?
The canonical SMILES for propan-2-yl 4-(cyclopropylcarbamothioylamino)benzoate is CC(C)OC(=O)c1ccc(NC(=S)NC2CC2)cc1.
What is the InChIKey of propan-2-yl 4-(cyclopropylcarbamothioylamino)benzoate?
The InChIKey is IPGMUWZKTNYPRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S/c1-9(2)18-13(17)10-3-5-11(6-4-10)15-14(19)16-12-7-8-12/h3-6,9,12H,7-8H2,1-2H3,(H2,15,16,19).
What are the key properties of propan-2-yl 4-(cyclopropylcarbamothioylamino)benzoate?
propan-2-yl 4-(cyclopropylcarbamothioylamino)benzoate has a molecular weight of 278.38 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-(cyclopropylcarbamothioylamino)benzoate is sourced from PubChem (CID 8654514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).