tert-butyl 4-[4-[(carbamothioylhydrazinylidene)methyl]-3-chlorophenyl]piperazine-1-carboxylate

C17H24ClN5O2S — CID 168535351

IUPACtert-butyl 4-[4-[(carbamothioylhydrazinylidene)methyl]-3-chlorophenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(C=NNC(N)=S)c(Cl)c2)CC1
InChIInChI=1S/C17H24ClN5O2S/c1-17(2,3)25-16(24)23-8-6-22(7-9-23)13-5-4-12(14(18)10-13)11-20-21-15(19)26/h4-5,10-11H,6-9H2,1-3H3,(H3,19,21,26)
InChIKeyHQGQWXUWNZZQNR-UHFFFAOYSA-N
MW397.93 g/mol
LogP2.56
Rot. Bonds3

About tert-butyl 4-[4-[(carbamothioylhydrazinylidene)methyl]-3-chlorophenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[(carbamothioylhydrazinylidene)methyl]-3-chlorophenyl]piperazine-1-carboxylate (PubChem CID 168535351) has the molecular formula C17H24ClN5O2S and a molecular weight of 397.93 g/mol. Its IUPAC name is tert-butyl 4-[4-[(carbamothioylhydrazinylidene)methyl]-3-chlorophenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[(carbamothioylhydrazinylidene)methyl]-3-chlorophenyl]piperazine-1-carboxylate
PubChem CID168535351
Molecular FormulaC17H24ClN5O2S
Molecular Weight397.93 g/mol
Exact Mass397.13
IUPAC Nametert-butyl 4-[4-[(carbamothioylhydrazinylidene)methyl]-3-chlorophenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(C=NNC(N)=S)c(Cl)c2)CC1
InChIInChI=1S/C17H24ClN5O2S/c1-17(2,3)25-16(24)23-8-6-22(7-9-23)13-5-4-12(14(18)10-13)11-20-21-15(19)26/h4-5,10-11H,6-9H2,1-3H3,(H3,19,21,26)
InChIKeyHQGQWXUWNZZQNR-UHFFFAOYSA-N
XLogP2.56
TPSA83.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.93
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[3-chloro-4-[(phenylhydrazinylidene)methyl]phenyl]piperazine-1-carboxylate
CID 169382917
[[2-chloro-4-[4-(1-phenylethyl)piperazin-1-yl]phenyl]methylideneamino]thiourea
CID 76572291
tert-butyl 4-(4-chloro-3-methylphenyl)piperazine-1-carboxylate;ethane
CID 143766632
[[2-chloro-4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]phenyl]methylideneamino]thiourea
CID 76572544
tert-butyl 4-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-chlorophenyl]piperazine-1-carboxylate
CID 86725400
tert-butyl 4-(3-chlorophenyl)piperazine-1-carboxylate;ethane
CID 178158418
tert-butyl 4-(4-ethenyl-3-methylphenyl)piperazine-1-carboxylate
CID 144819263
tert-butyl 4-[4-formyl-3-(hydroxymethyl)phenyl]piperazine-1-carboxylate
CID 170728639
2-amino-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 36995546
tert-butyl 4-(4-fluoro-3-formylphenyl)piperazine-1-carboxylate
CID 162443618
tert-butyl 4-(4,5-dichloro-2-formylphenyl)piperazine-1-carboxylate
CID 162434268
tert-butyl 4-(2,3-dihydro-1H-isoindol-5-yl)piperazine-1-carboxylate
CID 146454443

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(carbamothioylhydrazinylidene)methyl]-3-chlorophenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[(carbamothioylhydrazinylidene)methyl]-3-chlorophenyl]piperazine-1-carboxylate (CID 168535351) is tert-butyl 4-[4-[(carbamothioylhydrazinylidene)methyl]-3-chlorophenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[(carbamothioylhydrazinylidene)methyl]-3-chlorophenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[(carbamothioylhydrazinylidene)methyl]-3-chlorophenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(C=NNC(N)=S)c(Cl)c2)CC1.
What is the InChIKey of tert-butyl 4-[4-[(carbamothioylhydrazinylidene)methyl]-3-chlorophenyl]piperazine-1-carboxylate?
The InChIKey is HQGQWXUWNZZQNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN5O2S/c1-17(2,3)25-16(24)23-8-6-22(7-9-23)13-5-4-12(14(18)10-13)11-20-21-15(19)26/h4-5,10-11H,6-9H2,1-3H3,(H3,19,21,26).
What are the key properties of tert-butyl 4-[4-[(carbamothioylhydrazinylidene)methyl]-3-chlorophenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[(carbamothioylhydrazinylidene)methyl]-3-chlorophenyl]piperazine-1-carboxylate has a molecular weight of 397.93 g/mol, XLogP of 2.56, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[(carbamothioylhydrazinylidene)methyl]-3-chlorophenyl]piperazine-1-carboxylate is sourced from PubChem (CID 168535351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).