ethyl N-[(4-propan-2-ylphenyl)carbamothioyl]carbamate

C13H18N2O2S — CID 86625912

IUPACethyl N-[(4-propan-2-ylphenyl)carbamothioyl]carbamate
SMILESCCOC(=O)NC(=S)Nc1ccc(C(C)C)cc1
InChIInChI=1S/C13H18N2O2S/c1-4-17-13(16)15-12(18)14-11-7-5-10(6-8-11)9(2)3/h5-9H,4H2,1-3H3,(H2,14,15,16,18)
InChIKeyWPWNWEXFXBLHSM-UHFFFAOYSA-N
MW266.37 g/mol
LogP3.25
Rot. Bonds3

About ethyl N-[(4-propan-2-ylphenyl)carbamothioyl]carbamate

ethyl N-[(4-propan-2-ylphenyl)carbamothioyl]carbamate (PubChem CID 86625912) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is ethyl N-[(4-propan-2-ylphenyl)carbamothioyl]carbamate.

Molecular Properties

Compound Nameethyl N-[(4-propan-2-ylphenyl)carbamothioyl]carbamate
PubChem CID86625912
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Nameethyl N-[(4-propan-2-ylphenyl)carbamothioyl]carbamate
SMILESCCOC(=O)NC(=S)Nc1ccc(C(C)C)cc1
InChIInChI=1S/C13H18N2O2S/c1-4-17-13(16)15-12(18)14-11-7-5-10(6-8-11)9(2)3/h5-9H,4H2,1-3H3,(H2,14,15,16,18)
InChIKeyWPWNWEXFXBLHSM-UHFFFAOYSA-N
XLogP3.25
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 53.25
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

ethyl N-[(4-propan-2-ylphenyl)carbamothioylamino]carbamate
CID 7988099
ethyl 3-[(4-propan-2-ylphenyl)carbamothioylamino]benzoate
CID 17298093
N-[[4-(diethylamino)phenyl]carbamothioyl]-4-propan-2-ylbenzamide
CID 1016533
O-methyl N-(4-propan-2-ylphenyl)carbamothioate
CID 2803934
N-[[4-[[2-(4-propan-2-ylphenoxy)acetyl]carbamothioylamino]phenyl]carbamothioyl]propanamide
CID 4635544
3,5-dimethyl-N-[(4-propan-2-ylphenyl)carbamothioyl]benzamide
CID 918770
N-[(4-aminophenyl)carbamothioyl]-4-propan-2-ylbenzamide;hydrochloride
CID 88531052
ethyl N-[4-[(2S)-butan-2-yl]phenyl]carbamate
CID 40507045
N-[(4-acetamidophenyl)carbamothioyl]-4-propan-2-ylbenzamide
CID 17177592
ethyl N-[(3-iodophenyl)carbamothioyl]carbamate
CID 86625894
ethyl 4-[[3-oxo-3-(4-propan-2-ylanilino)propanoyl]amino]benzoate
CID 108954393
1-[[2-(4-ethoxyphenoxy)acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea
CID 9158071

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(4-propan-2-ylphenyl)carbamothioyl]carbamate?
The IUPAC name of ethyl N-[(4-propan-2-ylphenyl)carbamothioyl]carbamate (CID 86625912) is ethyl N-[(4-propan-2-ylphenyl)carbamothioyl]carbamate.
What is the SMILES notation for ethyl N-[(4-propan-2-ylphenyl)carbamothioyl]carbamate?
The canonical SMILES for ethyl N-[(4-propan-2-ylphenyl)carbamothioyl]carbamate is CCOC(=O)NC(=S)Nc1ccc(C(C)C)cc1.
What is the InChIKey of ethyl N-[(4-propan-2-ylphenyl)carbamothioyl]carbamate?
The InChIKey is WPWNWEXFXBLHSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-4-17-13(16)15-12(18)14-11-7-5-10(6-8-11)9(2)3/h5-9H,4H2,1-3H3,(H2,14,15,16,18).
What are the key properties of ethyl N-[(4-propan-2-ylphenyl)carbamothioyl]carbamate?
ethyl N-[(4-propan-2-ylphenyl)carbamothioyl]carbamate has a molecular weight of 266.37 g/mol, XLogP of 3.25, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(4-propan-2-ylphenyl)carbamothioyl]carbamate is sourced from PubChem (CID 86625912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).