N-(3-amino-3-sulfanylidenepropyl)-3-[(2-hydroxycyclohexyl)-methylamino]-N-methylpropanamide

C14H27N3O2S — CID 102632300

IUPACN-(3-amino-3-sulfanylidenepropyl)-3-[(2-hydroxycyclohexyl)-methylamino]-N-methylpropanamide
SMILESCN(CCC(N)=S)C(=O)CCN(C)C1CCCCC1O
InChIInChI=1S/C14H27N3O2S/c1-16(11-5-3-4-6-12(11)18)10-8-14(19)17(2)9-7-13(15)20/h11-12,18H,3-10H2,1-2H3,(H2,15,20)
InChIKeyJGJLEKVXFDHNHN-UHFFFAOYSA-N
MW301.46 g/mol
LogP0.75
Rot. Bonds7

About N-(3-amino-3-sulfanylidenepropyl)-3-[(2-hydroxycyclohexyl)-methylamino]-N-methylpropanamide

N-(3-amino-3-sulfanylidenepropyl)-3-[(2-hydroxycyclohexyl)-methylamino]-N-methylpropanamide (PubChem CID 102632300) has the molecular formula C14H27N3O2S and a molecular weight of 301.46 g/mol. Its IUPAC name is N-(3-amino-3-sulfanylidenepropyl)-3-[(2-hydroxycyclohexyl)-methylamino]-N-methylpropanamide.

Molecular Properties

Compound NameN-(3-amino-3-sulfanylidenepropyl)-3-[(2-hydroxycyclohexyl)-methylamino]-N-methylpropanamide
PubChem CID102632300
Molecular FormulaC14H27N3O2S
Molecular Weight301.46 g/mol
Exact Mass301.18
IUPAC NameN-(3-amino-3-sulfanylidenepropyl)-3-[(2-hydroxycyclohexyl)-methylamino]-N-methylpropanamide
SMILESCN(CCC(N)=S)C(=O)CCN(C)C1CCCCC1O
InChIInChI=1S/C14H27N3O2S/c1-16(11-5-3-4-6-12(11)18)10-8-14(19)17(2)9-7-13(15)20/h11-12,18H,3-10H2,1-2H3,(H2,15,20)
InChIKeyJGJLEKVXFDHNHN-UHFFFAOYSA-N
XLogP0.75
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.46
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-3-[(2-hydroxycyclohexyl)-methylamino]-N-methylpropanamide?
The IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-3-[(2-hydroxycyclohexyl)-methylamino]-N-methylpropanamide (CID 102632300) is N-(3-amino-3-sulfanylidenepropyl)-3-[(2-hydroxycyclohexyl)-methylamino]-N-methylpropanamide.
What is the SMILES notation for N-(3-amino-3-sulfanylidenepropyl)-3-[(2-hydroxycyclohexyl)-methylamino]-N-methylpropanamide?
The canonical SMILES for N-(3-amino-3-sulfanylidenepropyl)-3-[(2-hydroxycyclohexyl)-methylamino]-N-methylpropanamide is CN(CCC(N)=S)C(=O)CCN(C)C1CCCCC1O.
What is the InChIKey of N-(3-amino-3-sulfanylidenepropyl)-3-[(2-hydroxycyclohexyl)-methylamino]-N-methylpropanamide?
The InChIKey is JGJLEKVXFDHNHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O2S/c1-16(11-5-3-4-6-12(11)18)10-8-14(19)17(2)9-7-13(15)20/h11-12,18H,3-10H2,1-2H3,(H2,15,20).
What are the key properties of N-(3-amino-3-sulfanylidenepropyl)-3-[(2-hydroxycyclohexyl)-methylamino]-N-methylpropanamide?
N-(3-amino-3-sulfanylidenepropyl)-3-[(2-hydroxycyclohexyl)-methylamino]-N-methylpropanamide has a molecular weight of 301.46 g/mol, XLogP of 0.75, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-sulfanylidenepropyl)-3-[(2-hydroxycyclohexyl)-methylamino]-N-methylpropanamide is sourced from PubChem (CID 102632300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).