1-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-3-(oxolan-2-ylmethyl)thiourea

C14H15N5O4S — CID 3349423

IUPAC1-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-3-(oxolan-2-ylmethyl)thiourea
SMILESO=[N+]([O-])c1ccc2[nH]c(O)c(/N=N/C(=S)NCC3CCCO3)c2c1
InChIInChI=1S/C14H15N5O4S/c20-13-12(10-6-8(19(21)22)3-4-11(10)16-13)17-18-14(24)15-7-9-2-1-5-23-9/h3-4,6,9,16,20H,1-2,5,7H2,(H,15,24)/b18-17+
InChIKeyMMQIWRZEEWTZDF-ISLYRVAYSA-N
MW349.37 g/mol
LogP2.92
Rot. Bonds4

About 1-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-3-(oxolan-2-ylmethyl)thiourea

1-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-3-(oxolan-2-ylmethyl)thiourea (PubChem CID 3349423) has the molecular formula C14H15N5O4S and a molecular weight of 349.37 g/mol. Its IUPAC name is 1-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-3-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-3-(oxolan-2-ylmethyl)thiourea
PubChem CID3349423
Molecular FormulaC14H15N5O4S
Molecular Weight349.37 g/mol
Exact Mass349.08
IUPAC Name1-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-3-(oxolan-2-ylmethyl)thiourea
SMILESO=[N+]([O-])c1ccc2[nH]c(O)c(/N=N/C(=S)NCC3CCCO3)c2c1
InChIInChI=1S/C14H15N5O4S/c20-13-12(10-6-8(19(21)22)3-4-11(10)16-13)17-18-14(24)15-7-9-2-1-5-23-9/h3-4,6,9,16,20H,1-2,5,7H2,(H,15,24)/b18-17+
InChIKeyMMQIWRZEEWTZDF-ISLYRVAYSA-N
XLogP2.92
TPSA125.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-3-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 1-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-3-(oxolan-2-ylmethyl)thiourea (CID 3349423) is 1-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-3-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-3-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 1-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-3-(oxolan-2-ylmethyl)thiourea is O=[N+]([O-])c1ccc2[nH]c(O)c(/N=N/C(=S)NCC3CCCO3)c2c1.
What is the InChIKey of 1-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-3-(oxolan-2-ylmethyl)thiourea?
The InChIKey is MMQIWRZEEWTZDF-ISLYRVAYSA-N. The full InChI is InChI=1S/C14H15N5O4S/c20-13-12(10-6-8(19(21)22)3-4-11(10)16-13)17-18-14(24)15-7-9-2-1-5-23-9/h3-4,6,9,16,20H,1-2,5,7H2,(H,15,24)/b18-17+.
What are the key properties of 1-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-3-(oxolan-2-ylmethyl)thiourea?
1-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-3-(oxolan-2-ylmethyl)thiourea has a molecular weight of 349.37 g/mol, XLogP of 2.92, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-3-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 3349423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).