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

C13H19N3O2S — CID 7988099

IUPACethyl N-[(4-propan-2-ylphenyl)carbamothioylamino]carbamate
SMILESCCOC(=O)NNC(=S)Nc1ccc(C(C)C)cc1
InChIInChI=1S/C13H19N3O2S/c1-4-18-13(17)16-15-12(19)14-11-7-5-10(6-8-11)9(2)3/h5-9H,4H2,1-3H3,(H,16,17)(H2,14,15,19)
InChIKeyYCMMZVDRTRKANX-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.76
Rot. Bonds3

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

ethyl N-[(4-propan-2-ylphenyl)carbamothioylamino]carbamate (PubChem CID 7988099) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is ethyl N-[(4-propan-2-ylphenyl)carbamothioylamino]carbamate.

Molecular Properties

Compound Nameethyl N-[(4-propan-2-ylphenyl)carbamothioylamino]carbamate
PubChem CID7988099
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Nameethyl N-[(4-propan-2-ylphenyl)carbamothioylamino]carbamate
SMILESCCOC(=O)NNC(=S)Nc1ccc(C(C)C)cc1
InChIInChI=1S/C13H19N3O2S/c1-4-18-13(17)16-15-12(19)14-11-7-5-10(6-8-11)9(2)3/h5-9H,4H2,1-3H3,(H,16,17)(H2,14,15,19)
InChIKeyYCMMZVDRTRKANX-UHFFFAOYSA-N
XLogP2.76
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-[(4-propan-2-ylphenyl)carbamothioyl]carbamate
CID 86625912
1-[[2-(4-ethoxyphenoxy)acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea
CID 9158071
ethyl 2,5-dimethyl-1-[2-oxo-2-[2-[(4-propan-2-ylphenyl)carbamothioyl]hydrazinyl]ethyl]pyrrole-3-carboxylate
CID 9271905
ethyl 3-[(4-propan-2-ylphenyl)carbamothioylamino]benzoate
CID 17298093
1-[[2-(3,4-dimethylphenyl)acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea
CID 9157491
1-(4-propan-2-ylphenyl)-3-[[(3R)-4,4,4-trifluoro-3-hydroxy-3-methylbutanoyl]amino]thiourea
CID 8969156
ethyl N-[(3-methoxyphenyl)carbamothioylamino]carbamate
CID 2823947
1-[[2-(4-methoxyanilino)acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea
CID 8617463
ethyl N-[4-[(2S)-butan-2-yl]phenyl]carbamate
CID 40507045
1-acetamido-3-(4-butan-2-ylphenyl)thiourea
CID 17372241
ethyl 4-[[3-oxo-3-(4-propan-2-ylanilino)propanoyl]amino]benzoate
CID 108954393
1-(2-methylprop-2-enyl)-3-[(4-propan-2-ylphenyl)carbamothioylamino]thiourea
CID 8619092

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(4-propan-2-ylphenyl)carbamothioylamino]carbamate?
The IUPAC name of ethyl N-[(4-propan-2-ylphenyl)carbamothioylamino]carbamate (CID 7988099) is ethyl N-[(4-propan-2-ylphenyl)carbamothioylamino]carbamate.
What is the SMILES notation for ethyl N-[(4-propan-2-ylphenyl)carbamothioylamino]carbamate?
The canonical SMILES for ethyl N-[(4-propan-2-ylphenyl)carbamothioylamino]carbamate is CCOC(=O)NNC(=S)Nc1ccc(C(C)C)cc1.
What is the InChIKey of ethyl N-[(4-propan-2-ylphenyl)carbamothioylamino]carbamate?
The InChIKey is YCMMZVDRTRKANX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-4-18-13(17)16-15-12(19)14-11-7-5-10(6-8-11)9(2)3/h5-9H,4H2,1-3H3,(H,16,17)(H2,14,15,19).
What are the key properties of ethyl N-[(4-propan-2-ylphenyl)carbamothioylamino]carbamate?
ethyl N-[(4-propan-2-ylphenyl)carbamothioylamino]carbamate has a molecular weight of 281.38 g/mol, XLogP of 2.76, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(4-propan-2-ylphenyl)carbamothioylamino]carbamate is sourced from PubChem (CID 7988099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).