N-[(Z)-3-amino-7-(methylamino)-1-methylsulfanylhept-1-en-2-yl]formamide

C10H21N3OS — CID 155028840

IUPACN-[(Z)-3-amino-7-(methylamino)-1-methylsulfanylhept-1-en-2-yl]formamide
SMILESCNCCCCC(N)/C(=C/SC)NC=O
InChIInChI=1S/C10H21N3OS/c1-12-6-4-3-5-9(11)10(7-15-2)13-8-14/h7-9,12H,3-6,11H2,1-2H3,(H,13,14)/b10-7-
InChIKeyPEMVTOOEUCOQQG-YFHOEESVSA-N
MW231.36 g/mol
LogP0.65
Rot. Bonds9

About N-[(Z)-3-amino-7-(methylamino)-1-methylsulfanylhept-1-en-2-yl]formamide

N-[(Z)-3-amino-7-(methylamino)-1-methylsulfanylhept-1-en-2-yl]formamide (PubChem CID 155028840) has the molecular formula C10H21N3OS and a molecular weight of 231.36 g/mol. Its IUPAC name is N-[(Z)-3-amino-7-(methylamino)-1-methylsulfanylhept-1-en-2-yl]formamide.

Molecular Properties

Compound NameN-[(Z)-3-amino-7-(methylamino)-1-methylsulfanylhept-1-en-2-yl]formamide
PubChem CID155028840
Molecular FormulaC10H21N3OS
Molecular Weight231.36 g/mol
Exact Mass231.14
IUPAC NameN-[(Z)-3-amino-7-(methylamino)-1-methylsulfanylhept-1-en-2-yl]formamide
SMILESCNCCCCC(N)/C(=C/SC)NC=O
InChIInChI=1S/C10H21N3OS/c1-12-6-4-3-5-9(11)10(7-15-2)13-8-14/h7-9,12H,3-6,11H2,1-2H3,(H,13,14)/b10-7-
InChIKeyPEMVTOOEUCOQQG-YFHOEESVSA-N
XLogP0.65
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.36
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-amino-7-(methylamino)-1-methylsulfanylhept-1-en-2-yl]formamide?
The IUPAC name of N-[(Z)-3-amino-7-(methylamino)-1-methylsulfanylhept-1-en-2-yl]formamide (CID 155028840) is N-[(Z)-3-amino-7-(methylamino)-1-methylsulfanylhept-1-en-2-yl]formamide.
What is the SMILES notation for N-[(Z)-3-amino-7-(methylamino)-1-methylsulfanylhept-1-en-2-yl]formamide?
The canonical SMILES for N-[(Z)-3-amino-7-(methylamino)-1-methylsulfanylhept-1-en-2-yl]formamide is CNCCCCC(N)/C(=C/SC)NC=O.
What is the InChIKey of N-[(Z)-3-amino-7-(methylamino)-1-methylsulfanylhept-1-en-2-yl]formamide?
The InChIKey is PEMVTOOEUCOQQG-YFHOEESVSA-N. The full InChI is InChI=1S/C10H21N3OS/c1-12-6-4-3-5-9(11)10(7-15-2)13-8-14/h7-9,12H,3-6,11H2,1-2H3,(H,13,14)/b10-7-.
What are the key properties of N-[(Z)-3-amino-7-(methylamino)-1-methylsulfanylhept-1-en-2-yl]formamide?
N-[(Z)-3-amino-7-(methylamino)-1-methylsulfanylhept-1-en-2-yl]formamide has a molecular weight of 231.36 g/mol, XLogP of 0.65, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-amino-7-(methylamino)-1-methylsulfanylhept-1-en-2-yl]formamide is sourced from PubChem (CID 155028840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).