propan-2-yl 4-(propan-2-ylcarbamothioylamino)benzoate

C14H20N2O2S — CID 8654493

IUPACpropan-2-yl 4-(propan-2-ylcarbamothioylamino)benzoate
SMILESCC(C)NC(=S)Nc1ccc(C(=O)OC(C)C)cc1
InChIInChI=1S/C14H20N2O2S/c1-9(2)15-14(19)16-12-7-5-11(6-8-12)13(17)18-10(3)4/h5-10H,1-4H3,(H2,15,16,19)
InChIKeyMDYRAEICIPNRGZ-UHFFFAOYSA-N
MW280.39 g/mol
LogP2.95
Rot. Bonds4

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

propan-2-yl 4-(propan-2-ylcarbamothioylamino)benzoate (PubChem CID 8654493) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is propan-2-yl 4-(propan-2-ylcarbamothioylamino)benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-(propan-2-ylcarbamothioylamino)benzoate
PubChem CID8654493
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Namepropan-2-yl 4-(propan-2-ylcarbamothioylamino)benzoate
SMILESCC(C)NC(=S)Nc1ccc(C(=O)OC(C)C)cc1
InChIInChI=1S/C14H20N2O2S/c1-9(2)15-14(19)16-12-7-5-11(6-8-12)13(17)18-10(3)4/h5-10H,1-4H3,(H2,15,16,19)
InChIKeyMDYRAEICIPNRGZ-UHFFFAOYSA-N
XLogP2.95
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.95
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-(cyclopropylcarbamothioylamino)benzoate
CID 8654514
1-propan-2-yl-3-[4-(propan-2-ylcarbamothioylamino)phenyl]thiourea
CID 163289921
propan-2-yl 4-[(2,4-difluorophenyl)carbamothioylamino]benzoate
CID 17298800
propan-2-yl 4-[(4-methylbenzoyl)amino]benzoate
CID 718345
N,N-diethyl-4-(propan-2-ylcarbamothioylamino)benzamide
CID 8684090
propan-2-yl 4-[(2-phenoxyacetyl)carbamothioylamino]benzoate
CID 2185773
propan-2-yl 4-(3-phenylpropanoylcarbamothioylamino)benzoate
CID 19187874
[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-acetamidobenzoate
CID 46619972
magnesium;dipropan-2-yl benzene-1,4-dicarboxylate;hydride
CID 174514429
1-(4-aminophenyl)-3-propan-2-ylthiourea
CID 127512873
propan-2-yl 4-[(3,4-dimethylbenzoyl)amino]benzoate
CID 708962
1-(4-methoxyphenyl)-3-propan-2-ylthiourea;sulfane
CID 159797828

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-(propan-2-ylcarbamothioylamino)benzoate?
The IUPAC name of propan-2-yl 4-(propan-2-ylcarbamothioylamino)benzoate (CID 8654493) is propan-2-yl 4-(propan-2-ylcarbamothioylamino)benzoate.
What is the SMILES notation for propan-2-yl 4-(propan-2-ylcarbamothioylamino)benzoate?
The canonical SMILES for propan-2-yl 4-(propan-2-ylcarbamothioylamino)benzoate is CC(C)NC(=S)Nc1ccc(C(=O)OC(C)C)cc1.
What is the InChIKey of propan-2-yl 4-(propan-2-ylcarbamothioylamino)benzoate?
The InChIKey is MDYRAEICIPNRGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-9(2)15-14(19)16-12-7-5-11(6-8-12)13(17)18-10(3)4/h5-10H,1-4H3,(H2,15,16,19).
What are the key properties of propan-2-yl 4-(propan-2-ylcarbamothioylamino)benzoate?
propan-2-yl 4-(propan-2-ylcarbamothioylamino)benzoate has a molecular weight of 280.39 g/mol, XLogP of 2.95, 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-(propan-2-ylcarbamothioylamino)benzoate is sourced from PubChem (CID 8654493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).