(Z)-2-(aminomethylsulfanyl)-1-N-propylbut-2-ene-1,3-diamine

C8H19N3S — CID 142914657

IUPAC(Z)-2-(aminomethylsulfanyl)-1-N-propylbut-2-ene-1,3-diamine
SMILESCCCNC/C(SCN)=C(\C)N
InChIInChI=1S/C8H19N3S/c1-3-4-11-5-8(7(2)10)12-6-9/h11H,3-6,9-10H2,1-2H3/b8-7-
InChIKeyIOKMRGMLLHTNOT-FPLPWBNLSA-N
MW189.33 g/mol
LogP0.83
Rot. Bonds6

About (Z)-2-(aminomethylsulfanyl)-1-N-propylbut-2-ene-1,3-diamine

(Z)-2-(aminomethylsulfanyl)-1-N-propylbut-2-ene-1,3-diamine (PubChem CID 142914657) has the molecular formula C8H19N3S and a molecular weight of 189.33 g/mol. Its IUPAC name is (Z)-2-(aminomethylsulfanyl)-1-N-propylbut-2-ene-1,3-diamine.

Molecular Properties

Compound Name(Z)-2-(aminomethylsulfanyl)-1-N-propylbut-2-ene-1,3-diamine
PubChem CID142914657
Molecular FormulaC8H19N3S
Molecular Weight189.33 g/mol
Exact Mass189.13
IUPAC Name(Z)-2-(aminomethylsulfanyl)-1-N-propylbut-2-ene-1,3-diamine
SMILESCCCNC/C(SCN)=C(\C)N
InChIInChI=1S/C8H19N3S/c1-3-4-11-5-8(7(2)10)12-6-9/h11H,3-6,9-10H2,1-2H3/b8-7-
InChIKeyIOKMRGMLLHTNOT-FPLPWBNLSA-N
XLogP0.83
TPSA64.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.33
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(E)-1-methylsulfanyl-1-N-propylpent-2-en-4-yne-1,3-diamine
CID 134268173
2,2-dimethyl-N-[(Z)-3-methylsulfanylbut-2-en-2-yl]propan-1-amine
CID 143507668
Ethane;2,4,5-trimethyl-2,3-dihydro-1,3-thiazole
CID 143942272
(Z)-N-ethyl-3-ethylsulfanylbut-2-en-2-amine
CID 144404590
ethane;4-ethyl-N,2-dimethyl-2,3-dihydro-1,3-thiazol-5-amine
CID 164573884
(4-Methyl-2,3-dihydro-1,3-thiazol-5-yl)methanamine
CID 169678590

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(aminomethylsulfanyl)-1-N-propylbut-2-ene-1,3-diamine?
The IUPAC name of (Z)-2-(aminomethylsulfanyl)-1-N-propylbut-2-ene-1,3-diamine (CID 142914657) is (Z)-2-(aminomethylsulfanyl)-1-N-propylbut-2-ene-1,3-diamine.
What is the SMILES notation for (Z)-2-(aminomethylsulfanyl)-1-N-propylbut-2-ene-1,3-diamine?
The canonical SMILES for (Z)-2-(aminomethylsulfanyl)-1-N-propylbut-2-ene-1,3-diamine is CCCNC/C(SCN)=C(\C)N.
What is the InChIKey of (Z)-2-(aminomethylsulfanyl)-1-N-propylbut-2-ene-1,3-diamine?
The InChIKey is IOKMRGMLLHTNOT-FPLPWBNLSA-N. The full InChI is InChI=1S/C8H19N3S/c1-3-4-11-5-8(7(2)10)12-6-9/h11H,3-6,9-10H2,1-2H3/b8-7-.
What are the key properties of (Z)-2-(aminomethylsulfanyl)-1-N-propylbut-2-ene-1,3-diamine?
(Z)-2-(aminomethylsulfanyl)-1-N-propylbut-2-ene-1,3-diamine has a molecular weight of 189.33 g/mol, XLogP of 0.83, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(aminomethylsulfanyl)-1-N-propylbut-2-ene-1,3-diamine is sourced from PubChem (CID 142914657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).