(E)-2-N-[(1-methylsulfanylbutan-2-ylamino)methyl]prop-1-ene-1,2-diamine

C9H21N3S — CID 134594214

IUPAC(E)-2-N-[(1-methylsulfanylbutan-2-ylamino)methyl]prop-1-ene-1,2-diamine
SMILESCCC(CSC)NCN/C(C)=C/N
InChIInChI=1S/C9H21N3S/c1-4-9(6-13-3)12-7-11-8(2)5-10/h5,9,11-12H,4,6-7,10H2,1-3H3/b8-5+
InChIKeyORCVNVFCKXYXKN-VMPITWQZSA-N
MW203.35 g/mol
LogP1.08
Rot. Bonds7

About (E)-2-N-[(1-methylsulfanylbutan-2-ylamino)methyl]prop-1-ene-1,2-diamine

(E)-2-N-[(1-methylsulfanylbutan-2-ylamino)methyl]prop-1-ene-1,2-diamine (PubChem CID 134594214) has the molecular formula C9H21N3S and a molecular weight of 203.35 g/mol. Its IUPAC name is (E)-2-N-[(1-methylsulfanylbutan-2-ylamino)methyl]prop-1-ene-1,2-diamine.

Molecular Properties

Compound Name(E)-2-N-[(1-methylsulfanylbutan-2-ylamino)methyl]prop-1-ene-1,2-diamine
PubChem CID134594214
Molecular FormulaC9H21N3S
Molecular Weight203.35 g/mol
Exact Mass203.15
IUPAC Name(E)-2-N-[(1-methylsulfanylbutan-2-ylamino)methyl]prop-1-ene-1,2-diamine
SMILESCCC(CSC)NCN/C(C)=C/N
InChIInChI=1S/C9H21N3S/c1-4-9(6-13-3)12-7-11-8(2)5-10/h5,9,11-12H,4,6-7,10H2,1-3H3/b8-5+
InChIKeyORCVNVFCKXYXKN-VMPITWQZSA-N
XLogP1.08
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.35
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chloro-2-methylprop-2-enyl)-1-methylsulfanylbutan-2-amine
CID 106438115
2-methyl-N-(1-methylsulfanylbutan-2-yl)butan-1-amine
CID 115899950
methyl (Z)-2-methyl-4-(1-methylsulfanylbutan-2-ylamino)but-2-enoate
CID 103268348
2-(ethylamino)-3-methylsulfanylpropan-1-ol
CID 64806015
(E)-3-(1-methylsulfanylbutan-2-ylamino)prop-2-enoic acid
CID 103268340
3-methoxy-3-methyl-N-(1-methylsulfanylbutan-2-yl)butan-1-amine
CID 103033623
N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-1-methylsulfanylbutan-2-amine
CID 113494675
N-[(1-ethenylpyrazol-4-yl)methyl]-1-methylsulfanylbutan-2-amine
CID 106937386
N-[(3,5-difluorophenyl)methyl]-1-methylsulfanylbutan-2-amine
CID 115899776
1-(2-methoxyethoxy)-3-(1-methylsulfanylbutan-2-ylamino)propan-2-ol
CID 106990546
tert-butyl N-[3-methyl-2-[(1-methylsulfanylbutan-2-ylamino)methyl]butyl]carbamate
CID 107442788
2-methyl-3-(1-methylsulfanylbutan-2-ylamino)-3-oxopropanoic acid
CID 114899029

Frequently Asked Questions

What is the IUPAC name of (E)-2-N-[(1-methylsulfanylbutan-2-ylamino)methyl]prop-1-ene-1,2-diamine?
The IUPAC name of (E)-2-N-[(1-methylsulfanylbutan-2-ylamino)methyl]prop-1-ene-1,2-diamine (CID 134594214) is (E)-2-N-[(1-methylsulfanylbutan-2-ylamino)methyl]prop-1-ene-1,2-diamine.
What is the SMILES notation for (E)-2-N-[(1-methylsulfanylbutan-2-ylamino)methyl]prop-1-ene-1,2-diamine?
The canonical SMILES for (E)-2-N-[(1-methylsulfanylbutan-2-ylamino)methyl]prop-1-ene-1,2-diamine is CCC(CSC)NCN/C(C)=C/N.
What is the InChIKey of (E)-2-N-[(1-methylsulfanylbutan-2-ylamino)methyl]prop-1-ene-1,2-diamine?
The InChIKey is ORCVNVFCKXYXKN-VMPITWQZSA-N. The full InChI is InChI=1S/C9H21N3S/c1-4-9(6-13-3)12-7-11-8(2)5-10/h5,9,11-12H,4,6-7,10H2,1-3H3/b8-5+.
What are the key properties of (E)-2-N-[(1-methylsulfanylbutan-2-ylamino)methyl]prop-1-ene-1,2-diamine?
(E)-2-N-[(1-methylsulfanylbutan-2-ylamino)methyl]prop-1-ene-1,2-diamine has a molecular weight of 203.35 g/mol, XLogP of 1.08, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-N-[(1-methylsulfanylbutan-2-ylamino)methyl]prop-1-ene-1,2-diamine is sourced from PubChem (CID 134594214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).