1-N-[2-[[5-[[methyl(prop-2-ynyl)amino]methyl]furan-2-yl]methylsulfanyl]ethyl]-2-nitro-1-N'-prop-2-ynylethene-1,1-diamine

C17H22N4O3S — CID 88785073

IUPAC1-N-[2-[[5-[[methyl(prop-2-ynyl)amino]methyl]furan-2-yl]methylsulfanyl]ethyl]-2-nitro-1-N'-prop-2-ynylethene-1,1-diamine
SMILESC#CCNC(=C[N+](=O)[O-])NCCSCc1ccc(CN(C)CC#C)o1
InChIInChI=1S/C17H22N4O3S/c1-4-8-18-17(13-21(22)23)19-9-11-25-14-16-7-6-15(24-16)12-20(3)10-5-2/h1-2,6-7,13,18-19H,8-12,14H2,3H3
InChIKeyNYSQTFXULKMXJH-UHFFFAOYSA-N
MW362.46 g/mol
LogP1.47
Rot. Bonds12

About 1-N-[2-[[5-[[methyl(prop-2-ynyl)amino]methyl]furan-2-yl]methylsulfanyl]ethyl]-2-nitro-1-N'-prop-2-ynylethene-1,1-diamine

1-N-[2-[[5-[[methyl(prop-2-ynyl)amino]methyl]furan-2-yl]methylsulfanyl]ethyl]-2-nitro-1-N'-prop-2-ynylethene-1,1-diamine (PubChem CID 88785073) has the molecular formula C17H22N4O3S and a molecular weight of 362.46 g/mol. Its IUPAC name is 1-N-[2-[[5-[[methyl(prop-2-ynyl)amino]methyl]furan-2-yl]methylsulfanyl]ethyl]-2-nitro-1-N'-prop-2-ynylethene-1,1-diamine.

Molecular Properties

Compound Name1-N-[2-[[5-[[methyl(prop-2-ynyl)amino]methyl]furan-2-yl]methylsulfanyl]ethyl]-2-nitro-1-N'-prop-2-ynylethene-1,1-diamine
PubChem CID88785073
Molecular FormulaC17H22N4O3S
Molecular Weight362.46 g/mol
Exact Mass362.14
IUPAC Name1-N-[2-[[5-[[methyl(prop-2-ynyl)amino]methyl]furan-2-yl]methylsulfanyl]ethyl]-2-nitro-1-N'-prop-2-ynylethene-1,1-diamine
SMILESC#CCNC(=C[N+](=O)[O-])NCCSCc1ccc(CN(C)CC#C)o1
InChIInChI=1S/C17H22N4O3S/c1-4-8-18-17(13-21(22)23)19-9-11-25-14-16-7-6-15(24-16)12-20(3)10-5-2/h1-2,6-7,13,18-19H,8-12,14H2,3H3
InChIKeyNYSQTFXULKMXJH-UHFFFAOYSA-N
XLogP1.47
TPSA83.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N-[2-[[5-[[methyl(prop-2-ynyl)amino]methyl]furan-2-yl]methylsulfanyl]ethyl]-2-nitro-1-N'-prop-2-ynylethene-1,1-diamine?
The IUPAC name of 1-N-[2-[[5-[[methyl(prop-2-ynyl)amino]methyl]furan-2-yl]methylsulfanyl]ethyl]-2-nitro-1-N'-prop-2-ynylethene-1,1-diamine (CID 88785073) is 1-N-[2-[[5-[[methyl(prop-2-ynyl)amino]methyl]furan-2-yl]methylsulfanyl]ethyl]-2-nitro-1-N'-prop-2-ynylethene-1,1-diamine.
What is the SMILES notation for 1-N-[2-[[5-[[methyl(prop-2-ynyl)amino]methyl]furan-2-yl]methylsulfanyl]ethyl]-2-nitro-1-N'-prop-2-ynylethene-1,1-diamine?
The canonical SMILES for 1-N-[2-[[5-[[methyl(prop-2-ynyl)amino]methyl]furan-2-yl]methylsulfanyl]ethyl]-2-nitro-1-N'-prop-2-ynylethene-1,1-diamine is C#CCNC(=C[N+](=O)[O-])NCCSCc1ccc(CN(C)CC#C)o1.
What is the InChIKey of 1-N-[2-[[5-[[methyl(prop-2-ynyl)amino]methyl]furan-2-yl]methylsulfanyl]ethyl]-2-nitro-1-N'-prop-2-ynylethene-1,1-diamine?
The InChIKey is NYSQTFXULKMXJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3S/c1-4-8-18-17(13-21(22)23)19-9-11-25-14-16-7-6-15(24-16)12-20(3)10-5-2/h1-2,6-7,13,18-19H,8-12,14H2,3H3.
What are the key properties of 1-N-[2-[[5-[[methyl(prop-2-ynyl)amino]methyl]furan-2-yl]methylsulfanyl]ethyl]-2-nitro-1-N'-prop-2-ynylethene-1,1-diamine?
1-N-[2-[[5-[[methyl(prop-2-ynyl)amino]methyl]furan-2-yl]methylsulfanyl]ethyl]-2-nitro-1-N'-prop-2-ynylethene-1,1-diamine has a molecular weight of 362.46 g/mol, XLogP of 1.47, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2-[[5-[[methyl(prop-2-ynyl)amino]methyl]furan-2-yl]methylsulfanyl]ethyl]-2-nitro-1-N'-prop-2-ynylethene-1,1-diamine is sourced from PubChem (CID 88785073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).