tert-butyl 4-(carbamothioylamino)pyrazole-1-carboxylate

C9H14N4O2S — CID 134821945

IUPACtert-butyl 4-(carbamothioylamino)pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(NC(N)=S)cn1
InChIInChI=1S/C9H14N4O2S/c1-9(2,3)15-8(14)13-5-6(4-11-13)12-7(10)16/h4-5H,1-3H3,(H3,10,12,16)
InChIKeyYWSDTIRIXUIUNP-UHFFFAOYSA-N
MW242.30 g/mol
LogP1.32
Rot. Bonds1

About tert-butyl 4-(carbamothioylamino)pyrazole-1-carboxylate

tert-butyl 4-(carbamothioylamino)pyrazole-1-carboxylate (PubChem CID 134821945) has the molecular formula C9H14N4O2S and a molecular weight of 242.30 g/mol. Its IUPAC name is tert-butyl 4-(carbamothioylamino)pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(carbamothioylamino)pyrazole-1-carboxylate
PubChem CID134821945
Molecular FormulaC9H14N4O2S
Molecular Weight242.30 g/mol
Exact Mass242.08
IUPAC Nametert-butyl 4-(carbamothioylamino)pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(NC(N)=S)cn1
InChIInChI=1S/C9H14N4O2S/c1-9(2,3)15-8(14)13-5-6(4-11-13)12-7(10)16/h4-5H,1-3H3,(H3,10,12,16)
InChIKeyYWSDTIRIXUIUNP-UHFFFAOYSA-N
XLogP1.32
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-methylpyrazole-1-carboxylate;ethane
CID 156642631
tert-butyl N-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]carbamate
CID 65143031
2,3-dimethylbutane-2,3-diol;[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]boronic acid
CID 160621403
tert-butyl 4-[[5-amino-4-(4-methoxyanilino)pyrimidin-2-yl]amino]pyrazole-1-carboxylate
CID 90389743
(1-ethylpyrazol-4-yl)thiourea
CID 43543607
tert-butyl 3,4-dimethylpyrazole-1-carboxylate
CID 89010836
tert-butyl N-(1-ethylpyrazol-4-yl)carbamate
CID 65142970
3-amino-N-(1-propan-2-ylpyrazol-4-yl)-3-sulfanylidenepropanamide
CID 62903579
tert-butyl 4-(4-amino-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate
CID 174087001
tert-butyl N-[2-[[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]amino]ethyl]carbamate
CID 115606254
3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]benzoic acid
CID 175653988
1-O-tert-butyl 5-O-methyl pyrazole-1,5-dicarboxylate
CID 141109571

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(carbamothioylamino)pyrazole-1-carboxylate?
The IUPAC name of tert-butyl 4-(carbamothioylamino)pyrazole-1-carboxylate (CID 134821945) is tert-butyl 4-(carbamothioylamino)pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(carbamothioylamino)pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-(carbamothioylamino)pyrazole-1-carboxylate is CC(C)(C)OC(=O)n1cc(NC(N)=S)cn1.
What is the InChIKey of tert-butyl 4-(carbamothioylamino)pyrazole-1-carboxylate?
The InChIKey is YWSDTIRIXUIUNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O2S/c1-9(2,3)15-8(14)13-5-6(4-11-13)12-7(10)16/h4-5H,1-3H3,(H3,10,12,16).
What are the key properties of tert-butyl 4-(carbamothioylamino)pyrazole-1-carboxylate?
tert-butyl 4-(carbamothioylamino)pyrazole-1-carboxylate has a molecular weight of 242.30 g/mol, XLogP of 1.32, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(carbamothioylamino)pyrazole-1-carboxylate is sourced from PubChem (CID 134821945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).