[[2-(5-nitroindol-1-yl)acetyl]amino]carbamodithioic acid

C11H10N4O3S2 — CID 11121605

IUPAC[[2-(5-nitroindol-1-yl)acetyl]amino]carbamodithioic acid
SMILESO=C(Cn1ccc2cc([N+](=O)[O-])ccc21)NNC(=S)S
InChIInChI=1S/C11H10N4O3S2/c16-10(12-13-11(19)20)6-14-4-3-7-5-8(15(17)18)1-2-9(7)14/h1-5H,6H2,(H,12,16)(H2,13,19,20)
InChIKeyVCNYUMUYFVCQKX-UHFFFAOYSA-N
MW310.36 g/mol
LogP1.38
Rot. Bonds3

About [[2-(5-nitroindol-1-yl)acetyl]amino]carbamodithioic acid

[[2-(5-nitroindol-1-yl)acetyl]amino]carbamodithioic acid (PubChem CID 11121605) has the molecular formula C11H10N4O3S2 and a molecular weight of 310.36 g/mol. Its IUPAC name is [[2-(5-nitroindol-1-yl)acetyl]amino]carbamodithioic acid.

Molecular Properties

Compound Name[[2-(5-nitroindol-1-yl)acetyl]amino]carbamodithioic acid
PubChem CID11121605
Molecular FormulaC11H10N4O3S2
Molecular Weight310.36 g/mol
Exact Mass310.02
IUPAC Name[[2-(5-nitroindol-1-yl)acetyl]amino]carbamodithioic acid
SMILESO=C(Cn1ccc2cc([N+](=O)[O-])ccc21)NNC(=S)S
InChIInChI=1S/C11H10N4O3S2/c16-10(12-13-11(19)20)6-14-4-3-7-5-8(15(17)18)1-2-9(7)14/h1-5H,6H2,(H,12,16)(H2,13,19,20)
InChIKeyVCNYUMUYFVCQKX-UHFFFAOYSA-N
XLogP1.38
TPSA89.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-methyl-2-(5-nitroindol-1-yl)acetamide
CID 47460620
N-(2-methylbutan-2-yl)-2-(5-nitroindol-1-yl)acetamide
CID 115596181
1-(5-nitroindol-1-yl)butan-2-one
CID 62041234
1-(2-methylprop-2-enyl)-5-nitroindole
CID 116619158
(2R)-N-tert-butyl-2-[[2-(5-nitroindol-1-yl)acetyl]amino]propanamide
CID 94820065
2-(5-nitroindol-1-yl)-N-(9H-xanthen-9-yl)acetamide
CID 56547425
2-[4-[[2-(5-nitroindol-1-yl)acetyl]amino]oxan-4-yl]acetic acid
CID 119214999
5-(5-nitroindol-1-yl)pentanoic acid
CID 21202644
N-[(1R)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-(5-nitroindol-1-yl)acetamide
CID 52531647
N-(1-tert-butylbenzimidazol-2-yl)-2-(5-nitroindol-1-yl)acetamide
CID 71883752
1-(5-nitroindol-1-yl)propan-2-ol
CID 116619106
N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]-2-(5-nitroindol-1-yl)acetamide
CID 56533075

Frequently Asked Questions

What is the IUPAC name of [[2-(5-nitroindol-1-yl)acetyl]amino]carbamodithioic acid?
The IUPAC name of [[2-(5-nitroindol-1-yl)acetyl]amino]carbamodithioic acid (CID 11121605) is [[2-(5-nitroindol-1-yl)acetyl]amino]carbamodithioic acid.
What is the SMILES notation for [[2-(5-nitroindol-1-yl)acetyl]amino]carbamodithioic acid?
The canonical SMILES for [[2-(5-nitroindol-1-yl)acetyl]amino]carbamodithioic acid is O=C(Cn1ccc2cc([N+](=O)[O-])ccc21)NNC(=S)S.
What is the InChIKey of [[2-(5-nitroindol-1-yl)acetyl]amino]carbamodithioic acid?
The InChIKey is VCNYUMUYFVCQKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O3S2/c16-10(12-13-11(19)20)6-14-4-3-7-5-8(15(17)18)1-2-9(7)14/h1-5H,6H2,(H,12,16)(H2,13,19,20).
What are the key properties of [[2-(5-nitroindol-1-yl)acetyl]amino]carbamodithioic acid?
[[2-(5-nitroindol-1-yl)acetyl]amino]carbamodithioic acid has a molecular weight of 310.36 g/mol, XLogP of 1.38, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-(5-nitroindol-1-yl)acetyl]amino]carbamodithioic acid is sourced from PubChem (CID 11121605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).