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

C15H17N5O3S — CID 3990281

IUPAC1-cyclohexyl-3-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]thiourea
SMILESO=[N+]([O-])c1ccc2[nH]c(O)c(/N=N/C(=S)NC3CCCCC3)c2c1
InChIInChI=1S/C15H17N5O3S/c21-14-13(11-8-10(20(22)23)6-7-12(11)17-14)18-19-15(24)16-9-4-2-1-3-5-9/h6-9,17,21H,1-5H2,(H,16,24)/b19-18+
InChIKeyWIWDQKQKCKQMLU-VHEBQXMUSA-N
MW347.40 g/mol
LogP4.07
Rot. Bonds3

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

1-cyclohexyl-3-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]thiourea (PubChem CID 3990281) has the molecular formula C15H17N5O3S and a molecular weight of 347.40 g/mol. Its IUPAC name is 1-cyclohexyl-3-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]thiourea.

Molecular Properties

Compound Name1-cyclohexyl-3-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]thiourea
PubChem CID3990281
Molecular FormulaC15H17N5O3S
Molecular Weight347.40 g/mol
Exact Mass347.11
IUPAC Name1-cyclohexyl-3-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]thiourea
SMILESO=[N+]([O-])c1ccc2[nH]c(O)c(/N=N/C(=S)NC3CCCCC3)c2c1
InChIInChI=1S/C15H17N5O3S/c21-14-13(11-8-10(20(22)23)6-7-12(11)17-14)18-19-15(24)16-9-4-2-1-3-5-9/h6-9,17,21H,1-5H2,(H,16,24)/b19-18+
InChIKeyWIWDQKQKCKQMLU-VHEBQXMUSA-N
XLogP4.07
TPSA115.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-cyclohexyl-3-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]thiourea?
The IUPAC name of 1-cyclohexyl-3-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]thiourea (CID 3990281) is 1-cyclohexyl-3-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]thiourea.
What is the SMILES notation for 1-cyclohexyl-3-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]thiourea?
The canonical SMILES for 1-cyclohexyl-3-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]thiourea is O=[N+]([O-])c1ccc2[nH]c(O)c(/N=N/C(=S)NC3CCCCC3)c2c1.
What is the InChIKey of 1-cyclohexyl-3-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]thiourea?
The InChIKey is WIWDQKQKCKQMLU-VHEBQXMUSA-N. The full InChI is InChI=1S/C15H17N5O3S/c21-14-13(11-8-10(20(22)23)6-7-12(11)17-14)18-19-15(24)16-9-4-2-1-3-5-9/h6-9,17,21H,1-5H2,(H,16,24)/b19-18+.
What are the key properties of 1-cyclohexyl-3-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]thiourea?
1-cyclohexyl-3-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]thiourea has a molecular weight of 347.40 g/mol, XLogP of 4.07, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]thiourea is sourced from PubChem (CID 3990281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).