tert-butyl 2-(carbamothioylamino)-4-(4-methylpiperazin-1-yl)benzoate

C17H26N4O2S — CID 169356250

IUPACtert-butyl 2-(carbamothioylamino)-4-(4-methylpiperazin-1-yl)benzoate
SMILESCN1CCN(c2ccc(C(=O)OC(C)(C)C)c(NC(N)=S)c2)CC1
InChIInChI=1S/C17H26N4O2S/c1-17(2,3)23-15(22)13-6-5-12(11-14(13)19-16(18)24)21-9-7-20(4)8-10-21/h5-6,11H,7-10H2,1-4H3,(H3,18,19,24)
InChIKeyAYYXDSSWWQPOHG-UHFFFAOYSA-N
MW350.49 g/mol
LogP2.05
Rot. Bonds3

About tert-butyl 2-(carbamothioylamino)-4-(4-methylpiperazin-1-yl)benzoate

tert-butyl 2-(carbamothioylamino)-4-(4-methylpiperazin-1-yl)benzoate (PubChem CID 169356250) has the molecular formula C17H26N4O2S and a molecular weight of 350.49 g/mol. Its IUPAC name is tert-butyl 2-(carbamothioylamino)-4-(4-methylpiperazin-1-yl)benzoate.

Molecular Properties

Compound Nametert-butyl 2-(carbamothioylamino)-4-(4-methylpiperazin-1-yl)benzoate
PubChem CID169356250
Molecular FormulaC17H26N4O2S
Molecular Weight350.49 g/mol
Exact Mass350.18
IUPAC Nametert-butyl 2-(carbamothioylamino)-4-(4-methylpiperazin-1-yl)benzoate
SMILESCN1CCN(c2ccc(C(=O)OC(C)(C)C)c(NC(N)=S)c2)CC1
InChIInChI=1S/C17H26N4O2S/c1-17(2,3)23-15(22)13-6-5-12(11-14(13)19-16(18)24)21-9-7-20(4)8-10-21/h5-6,11H,7-10H2,1-4H3,(H3,18,19,24)
InChIKeyAYYXDSSWWQPOHG-UHFFFAOYSA-N
XLogP2.05
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.49
LogP ≤ 52.05
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

[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]thiourea
CID 169357403
tert-butyl 2-[(1-methylpiperidin-4-yl)amino]-4-morpholin-4-ylbenzoate
CID 68671662
[2-chloro-4-(4-methylpiperazin-1-yl)phenyl]thiourea
CID 169360063
tert-butyl 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-(4-methylpiperazin-1-yl)benzoate
CID 169342694
tert-butyl 2-(2-fluoroethoxy)-4-(4-methylpiperazin-1-yl)benzoate
CID 88919566
tert-butyl 5-(4-methylpiperazin-1-yl)-1H-indole-3-carboxylate
CID 174611063
tert-butyl 2-anilino-4-(4-methylpiperazin-1-yl)benzenecarboperoxoate
CID 174612994
methyl 2-methoxy-4-(4-methylpiperazin-1-yl)benzoate
CID 66996253
methyl 2-chloro-4-(4-methylpiperazin-1-yl)benzoate
CID 122129607
3-(carbamothioylamino)-4-(4-methylpiperazin-1-yl)benzamide
CID 169358475
tert-butyl 2-[(2-hydroxy-4-piperidin-1-ylbenzoyl)amino]-4-phenylbenzoate
CID 58508424
[4-(4-acetylpiperazin-1-yl)-2-methoxyphenyl]thiourea
CID 169356268

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(carbamothioylamino)-4-(4-methylpiperazin-1-yl)benzoate?
The IUPAC name of tert-butyl 2-(carbamothioylamino)-4-(4-methylpiperazin-1-yl)benzoate (CID 169356250) is tert-butyl 2-(carbamothioylamino)-4-(4-methylpiperazin-1-yl)benzoate.
What is the SMILES notation for tert-butyl 2-(carbamothioylamino)-4-(4-methylpiperazin-1-yl)benzoate?
The canonical SMILES for tert-butyl 2-(carbamothioylamino)-4-(4-methylpiperazin-1-yl)benzoate is CN1CCN(c2ccc(C(=O)OC(C)(C)C)c(NC(N)=S)c2)CC1.
What is the InChIKey of tert-butyl 2-(carbamothioylamino)-4-(4-methylpiperazin-1-yl)benzoate?
The InChIKey is AYYXDSSWWQPOHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O2S/c1-17(2,3)23-15(22)13-6-5-12(11-14(13)19-16(18)24)21-9-7-20(4)8-10-21/h5-6,11H,7-10H2,1-4H3,(H3,18,19,24).
What are the key properties of tert-butyl 2-(carbamothioylamino)-4-(4-methylpiperazin-1-yl)benzoate?
tert-butyl 2-(carbamothioylamino)-4-(4-methylpiperazin-1-yl)benzoate has a molecular weight of 350.49 g/mol, XLogP of 2.05, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(carbamothioylamino)-4-(4-methylpiperazin-1-yl)benzoate is sourced from PubChem (CID 169356250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).