tert-butyl 3-[[4-(carbamothioylamino)phenyl]methylamino]piperidine-1-carboxylate

C18H28N4O2S — CID 169357708

IUPACtert-butyl 3-[[4-(carbamothioylamino)phenyl]methylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(NCc2ccc(NC(N)=S)cc2)C1
InChIInChI=1S/C18H28N4O2S/c1-18(2,3)24-17(23)22-10-4-5-15(12-22)20-11-13-6-8-14(9-7-13)21-16(19)25/h6-9,15,20H,4-5,10-12H2,1-3H3,(H3,19,21,25)
InChIKeyAAIMKCGMHOPVCE-UHFFFAOYSA-N
MW364.52 g/mol
LogP2.83
Rot. Bonds4

About tert-butyl 3-[[4-(carbamothioylamino)phenyl]methylamino]piperidine-1-carboxylate

tert-butyl 3-[[4-(carbamothioylamino)phenyl]methylamino]piperidine-1-carboxylate (PubChem CID 169357708) has the molecular formula C18H28N4O2S and a molecular weight of 364.52 g/mol. Its IUPAC name is tert-butyl 3-[[4-(carbamothioylamino)phenyl]methylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[4-(carbamothioylamino)phenyl]methylamino]piperidine-1-carboxylate
PubChem CID169357708
Molecular FormulaC18H28N4O2S
Molecular Weight364.52 g/mol
Exact Mass364.19
IUPAC Nametert-butyl 3-[[4-(carbamothioylamino)phenyl]methylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(NCc2ccc(NC(N)=S)cc2)C1
InChIInChI=1S/C18H28N4O2S/c1-18(2,3)24-17(23)22-10-4-5-15(12-22)20-11-13-6-8-14(9-7-13)21-16(19)25/h6-9,15,20H,4-5,10-12H2,1-3H3,(H3,19,21,25)
InChIKeyAAIMKCGMHOPVCE-UHFFFAOYSA-N
XLogP2.83
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.52
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[[4-(1,2,2-tricyanoethenylamino)phenyl]methylamino]piperidine-1-carboxylate
CID 168608193
tert-butyl 3-[(4-formamidophenyl)methylamino]piperidine-1-carboxylate
CID 168653640
tert-butyl 3-[(4-azidophenyl)methylamino]piperidine-1-carboxylate
CID 169325405
tert-butyl 3-[(3,4-dibromophenyl)methylamino]piperidine-1-carboxylate
CID 107241473
tert-butyl 3-[(6-bromo-3-pyridinyl)methylamino]piperidine-1-carboxylate
CID 71630851
tert-butyl 3-[(4-methylphenyl)methylamino]pyrrolidine-1-carboxylate
CID 78960869
tert-butyl (3S)-3-(1H-pyrrol-3-ylmethylamino)piperidine-1-carboxylate
CID 75434853
tert-butyl 3-[(4-cyclopropylphenyl)methylamino]pyrrolidine-1-carboxylate
CID 103524796
tert-butyl (3R)-3-[(3-bromophenyl)methylamino]piperidine-1-carboxylate
CID 53256485
tert-butyl 3-[(2-bromo-4-pyridinyl)methylamino]piperidine-1-carboxylate
CID 71630849
tert-butyl (3R)-3-[(2-bromo-4-pyridinyl)methylamino]piperidine-1-carboxylate
CID 71630666
tert-butyl 4-[(4-chlorophenyl)methylamino]azepane-1-carboxylate
CID 103980818

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-(carbamothioylamino)phenyl]methylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[4-(carbamothioylamino)phenyl]methylamino]piperidine-1-carboxylate (CID 169357708) is tert-butyl 3-[[4-(carbamothioylamino)phenyl]methylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[4-(carbamothioylamino)phenyl]methylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[4-(carbamothioylamino)phenyl]methylamino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(NCc2ccc(NC(N)=S)cc2)C1.
What is the InChIKey of tert-butyl 3-[[4-(carbamothioylamino)phenyl]methylamino]piperidine-1-carboxylate?
The InChIKey is AAIMKCGMHOPVCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O2S/c1-18(2,3)24-17(23)22-10-4-5-15(12-22)20-11-13-6-8-14(9-7-13)21-16(19)25/h6-9,15,20H,4-5,10-12H2,1-3H3,(H3,19,21,25).
What are the key properties of tert-butyl 3-[[4-(carbamothioylamino)phenyl]methylamino]piperidine-1-carboxylate?
tert-butyl 3-[[4-(carbamothioylamino)phenyl]methylamino]piperidine-1-carboxylate has a molecular weight of 364.52 g/mol, XLogP of 2.83, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-(carbamothioylamino)phenyl]methylamino]piperidine-1-carboxylate is sourced from PubChem (CID 169357708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).