4-[2-[6-[[4-(hydroxymethyl)-3-nitrobenzoyl]amino]hexylcarbamoylamino]ethyl]benzenecarbothioic S-acid

C24H30N4O6S — CID 175492919

IUPAC4-[2-[6-[[4-(hydroxymethyl)-3-nitrobenzoyl]amino]hexylcarbamoylamino]ethyl]benzenecarbothioic S-acid
SMILESO=C(NCCCCCCNC(=O)c1ccc(CO)c([N+](=O)[O-])c1)NCCc1ccc(C(=O)S)cc1
InChIInChI=1S/C24H30N4O6S/c29-16-20-10-9-19(15-21(20)28(33)34)22(30)25-12-3-1-2-4-13-26-24(32)27-14-11-17-5-7-18(8-6-17)23(31)35/h5-10,15,29H,1-4,11-14,16H2,(H,25,30)(H,31,35)(H2,26,27,32)
InChIKeyLZMYFLVJQBFLGO-UHFFFAOYSA-N
MW502.59 g/mol
LogP2.99
Rot. Bonds14

About 4-[2-[6-[[4-(hydroxymethyl)-3-nitrobenzoyl]amino]hexylcarbamoylamino]ethyl]benzenecarbothioic S-acid

4-[2-[6-[[4-(hydroxymethyl)-3-nitrobenzoyl]amino]hexylcarbamoylamino]ethyl]benzenecarbothioic S-acid (PubChem CID 175492919) has the molecular formula C24H30N4O6S and a molecular weight of 502.59 g/mol. Its IUPAC name is 4-[2-[6-[[4-(hydroxymethyl)-3-nitrobenzoyl]amino]hexylcarbamoylamino]ethyl]benzenecarbothioic S-acid.

Molecular Properties

Compound Name4-[2-[6-[[4-(hydroxymethyl)-3-nitrobenzoyl]amino]hexylcarbamoylamino]ethyl]benzenecarbothioic S-acid
PubChem CID175492919
Molecular FormulaC24H30N4O6S
Molecular Weight502.59 g/mol
Exact Mass502.19
IUPAC Name4-[2-[6-[[4-(hydroxymethyl)-3-nitrobenzoyl]amino]hexylcarbamoylamino]ethyl]benzenecarbothioic S-acid
SMILESO=C(NCCCCCCNC(=O)c1ccc(CO)c([N+](=O)[O-])c1)NCCc1ccc(C(=O)S)cc1
InChIInChI=1S/C24H30N4O6S/c29-16-20-10-9-19(15-21(20)28(33)34)22(30)25-12-3-1-2-4-13-26-24(32)27-14-11-17-5-7-18(8-6-17)23(31)35/h5-10,15,29H,1-4,11-14,16H2,(H,25,30)(H,31,35)(H2,26,27,32)
InChIKeyLZMYFLVJQBFLGO-UHFFFAOYSA-N
XLogP2.99
TPSA150.67 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.59
LogP ≤ 52.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[6-[[4-(hydroxymethyl)-3-nitrobenzoyl]amino]hexylcarbamoylamino]ethyl]benzenecarbothioic S-acid?
The IUPAC name of 4-[2-[6-[[4-(hydroxymethyl)-3-nitrobenzoyl]amino]hexylcarbamoylamino]ethyl]benzenecarbothioic S-acid (CID 175492919) is 4-[2-[6-[[4-(hydroxymethyl)-3-nitrobenzoyl]amino]hexylcarbamoylamino]ethyl]benzenecarbothioic S-acid.
What is the SMILES notation for 4-[2-[6-[[4-(hydroxymethyl)-3-nitrobenzoyl]amino]hexylcarbamoylamino]ethyl]benzenecarbothioic S-acid?
The canonical SMILES for 4-[2-[6-[[4-(hydroxymethyl)-3-nitrobenzoyl]amino]hexylcarbamoylamino]ethyl]benzenecarbothioic S-acid is O=C(NCCCCCCNC(=O)c1ccc(CO)c([N+](=O)[O-])c1)NCCc1ccc(C(=O)S)cc1.
What is the InChIKey of 4-[2-[6-[[4-(hydroxymethyl)-3-nitrobenzoyl]amino]hexylcarbamoylamino]ethyl]benzenecarbothioic S-acid?
The InChIKey is LZMYFLVJQBFLGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O6S/c29-16-20-10-9-19(15-21(20)28(33)34)22(30)25-12-3-1-2-4-13-26-24(32)27-14-11-17-5-7-18(8-6-17)23(31)35/h5-10,15,29H,1-4,11-14,16H2,(H,25,30)(H,31,35)(H2,26,27,32).
What are the key properties of 4-[2-[6-[[4-(hydroxymethyl)-3-nitrobenzoyl]amino]hexylcarbamoylamino]ethyl]benzenecarbothioic S-acid?
4-[2-[6-[[4-(hydroxymethyl)-3-nitrobenzoyl]amino]hexylcarbamoylamino]ethyl]benzenecarbothioic S-acid has a molecular weight of 502.59 g/mol, XLogP of 2.99, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[6-[[4-(hydroxymethyl)-3-nitrobenzoyl]amino]hexylcarbamoylamino]ethyl]benzenecarbothioic S-acid is sourced from PubChem (CID 175492919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).