[(2,2,3,3,4-pentahydroxycyclohexylidene)amino]thiourea

C7H13N3O5S — CID 57157245

IUPAC[(2,2,3,3,4-pentahydroxycyclohexylidene)amino]thiourea
SMILESNC(=S)NN=C1CCC(O)C(O)(O)C1(O)O
InChIInChI=1S/C7H13N3O5S/c8-5(16)10-9-3-1-2-4(11)7(14,15)6(3,12)13/h4,11-15H,1-2H2,(H3,8,10,16)
InChIKeyBPLFLIHRUKYBEE-UHFFFAOYSA-N
MW251.26 g/mol
LogP-3.31
Rot. Bonds1

About [(2,2,3,3,4-pentahydroxycyclohexylidene)amino]thiourea

[(2,2,3,3,4-pentahydroxycyclohexylidene)amino]thiourea (PubChem CID 57157245) has the molecular formula C7H13N3O5S and a molecular weight of 251.26 g/mol. Its IUPAC name is [(2,2,3,3,4-pentahydroxycyclohexylidene)amino]thiourea.

Molecular Properties

Compound Name[(2,2,3,3,4-pentahydroxycyclohexylidene)amino]thiourea
PubChem CID57157245
Molecular FormulaC7H13N3O5S
Molecular Weight251.26 g/mol
Exact Mass251.06
IUPAC Name[(2,2,3,3,4-pentahydroxycyclohexylidene)amino]thiourea
SMILESNC(=S)NN=C1CCC(O)C(O)(O)C1(O)O
InChIInChI=1S/C7H13N3O5S/c8-5(16)10-9-3-1-2-4(11)7(14,15)6(3,12)13/h4,11-15H,1-2H2,(H3,8,10,16)
InChIKeyBPLFLIHRUKYBEE-UHFFFAOYSA-N
XLogP-3.31
TPSA151.56 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500251.26
LogP ≤ 5-3.31
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 [(2,2,3,3,4-pentahydroxycyclohexylidene)amino]thiourea?
The IUPAC name of [(2,2,3,3,4-pentahydroxycyclohexylidene)amino]thiourea (CID 57157245) is [(2,2,3,3,4-pentahydroxycyclohexylidene)amino]thiourea.
What is the SMILES notation for [(2,2,3,3,4-pentahydroxycyclohexylidene)amino]thiourea?
The canonical SMILES for [(2,2,3,3,4-pentahydroxycyclohexylidene)amino]thiourea is NC(=S)NN=C1CCC(O)C(O)(O)C1(O)O.
What is the InChIKey of [(2,2,3,3,4-pentahydroxycyclohexylidene)amino]thiourea?
The InChIKey is BPLFLIHRUKYBEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3O5S/c8-5(16)10-9-3-1-2-4(11)7(14,15)6(3,12)13/h4,11-15H,1-2H2,(H3,8,10,16).
What are the key properties of [(2,2,3,3,4-pentahydroxycyclohexylidene)amino]thiourea?
[(2,2,3,3,4-pentahydroxycyclohexylidene)amino]thiourea has a molecular weight of 251.26 g/mol, XLogP of -3.31, 1 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2,2,3,3,4-pentahydroxycyclohexylidene)amino]thiourea is sourced from PubChem (CID 57157245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).