6-[4-(2-aminoethylidene)piperidin-1-yl]-3-[(3-amino-2-hydroxypropyl)amino]sulfanyl-N'-hydrazinyl-2-sulfamoylbenzenecarboximidamide

C17H31N9O3S2 — CID 142520196

IUPAC6-[4-(2-aminoethylidene)piperidin-1-yl]-3-[(3-amino-2-hydroxypropyl)amino]sulfanyl-N'-hydrazinyl-2-sulfamoylbenzenecarboximidamide
SMILESNCC=C1CCN(c2ccc(SNCC(O)CN)c(S(N)(=O)=O)c2/C(N)=N/NN)CC1
InChIInChI=1S/C17H31N9O3S2/c18-6-3-11-4-7-26(8-5-11)13-1-2-14(30-23-10-12(27)9-19)16(31(22,28)29)15(13)17(20)24-25-21/h1-3,12,23,25,27H,4-10,18-19,21H2,(H2,20,24)(H2,22,28,29)
InChIKeyHMTTZNVWYUVWER-UHFFFAOYSA-N
MW473.63 g/mol
LogP-2.18
Rot. Bonds10

About 6-[4-(2-aminoethylidene)piperidin-1-yl]-3-[(3-amino-2-hydroxypropyl)amino]sulfanyl-N'-hydrazinyl-2-sulfamoylbenzenecarboximidamide

6-[4-(2-aminoethylidene)piperidin-1-yl]-3-[(3-amino-2-hydroxypropyl)amino]sulfanyl-N'-hydrazinyl-2-sulfamoylbenzenecarboximidamide (PubChem CID 142520196) has the molecular formula C17H31N9O3S2 and a molecular weight of 473.63 g/mol. Its IUPAC name is 6-[4-(2-aminoethylidene)piperidin-1-yl]-3-[(3-amino-2-hydroxypropyl)amino]sulfanyl-N'-hydrazinyl-2-sulfamoylbenzenecarboximidamide.

Molecular Properties

Compound Name6-[4-(2-aminoethylidene)piperidin-1-yl]-3-[(3-amino-2-hydroxypropyl)amino]sulfanyl-N'-hydrazinyl-2-sulfamoylbenzenecarboximidamide
PubChem CID142520196
Molecular FormulaC17H31N9O3S2
Molecular Weight473.63 g/mol
Exact Mass473.20
IUPAC Name6-[4-(2-aminoethylidene)piperidin-1-yl]-3-[(3-amino-2-hydroxypropyl)amino]sulfanyl-N'-hydrazinyl-2-sulfamoylbenzenecarboximidamide
SMILESNCC=C1CCN(c2ccc(SNCC(O)CN)c(S(N)(=O)=O)c2/C(N)=N/NN)CC1
InChIInChI=1S/C17H31N9O3S2/c18-6-3-11-4-7-26(8-5-11)13-1-2-14(30-23-10-12(27)9-19)16(31(22,28)29)15(13)17(20)24-25-21/h1-3,12,23,25,27H,4-10,18-19,21H2,(H2,20,24)(H2,22,28,29)
InChIKeyHMTTZNVWYUVWER-UHFFFAOYSA-N
XLogP-2.18
TPSA224.13 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500473.63
LogP ≤ 5-2.18
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(2-aminoethylidene)piperidin-1-yl]-3-[(3-amino-2-hydroxypropyl)amino]sulfanyl-N'-hydrazinyl-2-sulfamoylbenzenecarboximidamide?
The IUPAC name of 6-[4-(2-aminoethylidene)piperidin-1-yl]-3-[(3-amino-2-hydroxypropyl)amino]sulfanyl-N'-hydrazinyl-2-sulfamoylbenzenecarboximidamide (CID 142520196) is 6-[4-(2-aminoethylidene)piperidin-1-yl]-3-[(3-amino-2-hydroxypropyl)amino]sulfanyl-N'-hydrazinyl-2-sulfamoylbenzenecarboximidamide.
What is the SMILES notation for 6-[4-(2-aminoethylidene)piperidin-1-yl]-3-[(3-amino-2-hydroxypropyl)amino]sulfanyl-N'-hydrazinyl-2-sulfamoylbenzenecarboximidamide?
The canonical SMILES for 6-[4-(2-aminoethylidene)piperidin-1-yl]-3-[(3-amino-2-hydroxypropyl)amino]sulfanyl-N'-hydrazinyl-2-sulfamoylbenzenecarboximidamide is NCC=C1CCN(c2ccc(SNCC(O)CN)c(S(N)(=O)=O)c2/C(N)=N/NN)CC1.
What is the InChIKey of 6-[4-(2-aminoethylidene)piperidin-1-yl]-3-[(3-amino-2-hydroxypropyl)amino]sulfanyl-N'-hydrazinyl-2-sulfamoylbenzenecarboximidamide?
The InChIKey is HMTTZNVWYUVWER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N9O3S2/c18-6-3-11-4-7-26(8-5-11)13-1-2-14(30-23-10-12(27)9-19)16(31(22,28)29)15(13)17(20)24-25-21/h1-3,12,23,25,27H,4-10,18-19,21H2,(H2,20,24)(H2,22,28,29).
What are the key properties of 6-[4-(2-aminoethylidene)piperidin-1-yl]-3-[(3-amino-2-hydroxypropyl)amino]sulfanyl-N'-hydrazinyl-2-sulfamoylbenzenecarboximidamide?
6-[4-(2-aminoethylidene)piperidin-1-yl]-3-[(3-amino-2-hydroxypropyl)amino]sulfanyl-N'-hydrazinyl-2-sulfamoylbenzenecarboximidamide has a molecular weight of 473.63 g/mol, XLogP of -2.18, 10 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2-aminoethylidene)piperidin-1-yl]-3-[(3-amino-2-hydroxypropyl)amino]sulfanyl-N'-hydrazinyl-2-sulfamoylbenzenecarboximidamide is sourced from PubChem (CID 142520196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).