ethyl N-[(4-propan-2-yl-1H-pyrazol-5-yl)carbamothioyl]carbamate

C10H16N4O2S — CID 118424256

IUPACethyl N-[(4-propan-2-yl-1H-pyrazol-5-yl)carbamothioyl]carbamate
SMILESCCOC(=O)NC(=S)Nc1[nH]ncc1C(C)C
InChIInChI=1S/C10H16N4O2S/c1-4-16-10(15)13-9(17)12-8-7(6(2)3)5-11-14-8/h5-6H,4H2,1-3H3,(H3,11,12,13,14,15,17)
InChIKeyMNBNHZJCTFLZLH-UHFFFAOYSA-N
MW256.33 g/mol
LogP1.98
Rot. Bonds3

About ethyl N-[(4-propan-2-yl-1H-pyrazol-5-yl)carbamothioyl]carbamate

ethyl N-[(4-propan-2-yl-1H-pyrazol-5-yl)carbamothioyl]carbamate (PubChem CID 118424256) has the molecular formula C10H16N4O2S and a molecular weight of 256.33 g/mol. Its IUPAC name is ethyl N-[(4-propan-2-yl-1H-pyrazol-5-yl)carbamothioyl]carbamate.

Molecular Properties

Compound Nameethyl N-[(4-propan-2-yl-1H-pyrazol-5-yl)carbamothioyl]carbamate
PubChem CID118424256
Molecular FormulaC10H16N4O2S
Molecular Weight256.33 g/mol
Exact Mass256.10
IUPAC Nameethyl N-[(4-propan-2-yl-1H-pyrazol-5-yl)carbamothioyl]carbamate
SMILESCCOC(=O)NC(=S)Nc1[nH]ncc1C(C)C
InChIInChI=1S/C10H16N4O2S/c1-4-16-10(15)13-9(17)12-8-7(6(2)3)5-11-14-8/h5-6H,4H2,1-3H3,(H3,11,12,13,14,15,17)
InChIKeyMNBNHZJCTFLZLH-UHFFFAOYSA-N
XLogP1.98
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[(4-propan-2-yl-1H-pyrazol-5-yl)carbamothioyl]carbamate?
The IUPAC name of ethyl N-[(4-propan-2-yl-1H-pyrazol-5-yl)carbamothioyl]carbamate (CID 118424256) is ethyl N-[(4-propan-2-yl-1H-pyrazol-5-yl)carbamothioyl]carbamate.
What is the SMILES notation for ethyl N-[(4-propan-2-yl-1H-pyrazol-5-yl)carbamothioyl]carbamate?
The canonical SMILES for ethyl N-[(4-propan-2-yl-1H-pyrazol-5-yl)carbamothioyl]carbamate is CCOC(=O)NC(=S)Nc1[nH]ncc1C(C)C.
What is the InChIKey of ethyl N-[(4-propan-2-yl-1H-pyrazol-5-yl)carbamothioyl]carbamate?
The InChIKey is MNBNHZJCTFLZLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O2S/c1-4-16-10(15)13-9(17)12-8-7(6(2)3)5-11-14-8/h5-6H,4H2,1-3H3,(H3,11,12,13,14,15,17).
What are the key properties of ethyl N-[(4-propan-2-yl-1H-pyrazol-5-yl)carbamothioyl]carbamate?
ethyl N-[(4-propan-2-yl-1H-pyrazol-5-yl)carbamothioyl]carbamate has a molecular weight of 256.33 g/mol, XLogP of 1.98, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(4-propan-2-yl-1H-pyrazol-5-yl)carbamothioyl]carbamate is sourced from PubChem (CID 118424256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).