N-tert-butyl-4-(N'-hydroxycarbamimidoyl)-4-methylsulfanylpiperidine-1-carboxamide

C12H24N4O2S — CID 77108995

IUPACN-tert-butyl-4-(N'-hydroxycarbamimidoyl)-4-methylsulfanylpiperidine-1-carboxamide
SMILESCSC1(C(N)=NO)CCN(C(=O)NC(C)(C)C)CC1
InChIInChI=1S/C12H24N4O2S/c1-11(2,3)14-10(17)16-7-5-12(19-4,6-8-16)9(13)15-18/h18H,5-8H2,1-4H3,(H2,13,15)(H,14,17)
InChIKeyBDXUCCSJWYDRKN-UHFFFAOYSA-N
MW288.42 g/mol
LogP1.44
Rot. Bonds2

About N-tert-butyl-4-(N'-hydroxycarbamimidoyl)-4-methylsulfanylpiperidine-1-carboxamide

N-tert-butyl-4-(N'-hydroxycarbamimidoyl)-4-methylsulfanylpiperidine-1-carboxamide (PubChem CID 77108995) has the molecular formula C12H24N4O2S and a molecular weight of 288.42 g/mol. Its IUPAC name is N-tert-butyl-4-(N'-hydroxycarbamimidoyl)-4-methylsulfanylpiperidine-1-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-4-(N'-hydroxycarbamimidoyl)-4-methylsulfanylpiperidine-1-carboxamide
PubChem CID77108995
Molecular FormulaC12H24N4O2S
Molecular Weight288.42 g/mol
Exact Mass288.16
IUPAC NameN-tert-butyl-4-(N'-hydroxycarbamimidoyl)-4-methylsulfanylpiperidine-1-carboxamide
SMILESCSC1(C(N)=NO)CCN(C(=O)NC(C)(C)C)CC1
InChIInChI=1S/C12H24N4O2S/c1-11(2,3)14-10(17)16-7-5-12(19-4,6-8-16)9(13)15-18/h18H,5-8H2,1-4H3,(H2,13,15)(H,14,17)
InChIKeyBDXUCCSJWYDRKN-UHFFFAOYSA-N
XLogP1.44
TPSA90.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.42
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-(N'-hydroxycarbamimidoyl)-4-methylsulfanylpiperidine-1-carboxamide?
The IUPAC name of N-tert-butyl-4-(N'-hydroxycarbamimidoyl)-4-methylsulfanylpiperidine-1-carboxamide (CID 77108995) is N-tert-butyl-4-(N'-hydroxycarbamimidoyl)-4-methylsulfanylpiperidine-1-carboxamide.
What is the SMILES notation for N-tert-butyl-4-(N'-hydroxycarbamimidoyl)-4-methylsulfanylpiperidine-1-carboxamide?
The canonical SMILES for N-tert-butyl-4-(N'-hydroxycarbamimidoyl)-4-methylsulfanylpiperidine-1-carboxamide is CSC1(C(N)=NO)CCN(C(=O)NC(C)(C)C)CC1.
What is the InChIKey of N-tert-butyl-4-(N'-hydroxycarbamimidoyl)-4-methylsulfanylpiperidine-1-carboxamide?
The InChIKey is BDXUCCSJWYDRKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N4O2S/c1-11(2,3)14-10(17)16-7-5-12(19-4,6-8-16)9(13)15-18/h18H,5-8H2,1-4H3,(H2,13,15)(H,14,17).
What are the key properties of N-tert-butyl-4-(N'-hydroxycarbamimidoyl)-4-methylsulfanylpiperidine-1-carboxamide?
N-tert-butyl-4-(N'-hydroxycarbamimidoyl)-4-methylsulfanylpiperidine-1-carboxamide has a molecular weight of 288.42 g/mol, XLogP of 1.44, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-(N'-hydroxycarbamimidoyl)-4-methylsulfanylpiperidine-1-carboxamide is sourced from PubChem (CID 77108995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).