1-methyl-3-(2-methylpropyl)-1-[[(2R,3R,5R,6S)-2,3,4,5,6-pentahydroxycyclohexylidene]amino]thiourea

C12H23N3O5S — CID 118230782

IUPAC1-methyl-3-(2-methylpropyl)-1-[[(2R,3R,5R,6S)-2,3,4,5,6-pentahydroxycyclohexylidene]amino]thiourea
SMILESCC(C)CNC(=S)N(C)/N=C1\[C@@H](O)[C@@H](O)C(O)[C@H](O)[C@H]1O
InChIInChI=1S/C12H23N3O5S/c1-5(2)4-13-12(21)15(3)14-6-7(16)9(18)11(20)10(19)8(6)17/h5,7-11,16-20H,4H2,1-3H3,(H,13,21)/b14-6-/t7-,8+,9+,10+,11?/m0/s1
InChIKeyNPNZWUMCYGVQOP-JNLSNFFLSA-N
MW321.40 g/mol
LogP-2.38
Rot. Bonds3

About 1-methyl-3-(2-methylpropyl)-1-[[(2R,3R,5R,6S)-2,3,4,5,6-pentahydroxycyclohexylidene]amino]thiourea

1-methyl-3-(2-methylpropyl)-1-[[(2R,3R,5R,6S)-2,3,4,5,6-pentahydroxycyclohexylidene]amino]thiourea (PubChem CID 118230782) has the molecular formula C12H23N3O5S and a molecular weight of 321.40 g/mol. Its IUPAC name is 1-methyl-3-(2-methylpropyl)-1-[[(2R,3R,5R,6S)-2,3,4,5,6-pentahydroxycyclohexylidene]amino]thiourea.

Molecular Properties

Compound Name1-methyl-3-(2-methylpropyl)-1-[[(2R,3R,5R,6S)-2,3,4,5,6-pentahydroxycyclohexylidene]amino]thiourea
PubChem CID118230782
Molecular FormulaC12H23N3O5S
Molecular Weight321.40 g/mol
Exact Mass321.14
IUPAC Name1-methyl-3-(2-methylpropyl)-1-[[(2R,3R,5R,6S)-2,3,4,5,6-pentahydroxycyclohexylidene]amino]thiourea
SMILESCC(C)CNC(=S)N(C)/N=C1\[C@@H](O)[C@@H](O)C(O)[C@H](O)[C@H]1O
InChIInChI=1S/C12H23N3O5S/c1-5(2)4-13-12(21)15(3)14-6-7(16)9(18)11(20)10(19)8(6)17/h5,7-11,16-20H,4H2,1-3H3,(H,13,21)/b14-6-/t7-,8+,9+,10+,11?/m0/s1
InChIKeyNPNZWUMCYGVQOP-JNLSNFFLSA-N
XLogP-2.38
TPSA128.78 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.40
LogP ≤ 5-2.38
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 1-methyl-3-(2-methylpropyl)-1-[[(2R,3R,5R,6S)-2,3,4,5,6-pentahydroxycyclohexylidene]amino]thiourea?
The IUPAC name of 1-methyl-3-(2-methylpropyl)-1-[[(2R,3R,5R,6S)-2,3,4,5,6-pentahydroxycyclohexylidene]amino]thiourea (CID 118230782) is 1-methyl-3-(2-methylpropyl)-1-[[(2R,3R,5R,6S)-2,3,4,5,6-pentahydroxycyclohexylidene]amino]thiourea.
What is the SMILES notation for 1-methyl-3-(2-methylpropyl)-1-[[(2R,3R,5R,6S)-2,3,4,5,6-pentahydroxycyclohexylidene]amino]thiourea?
The canonical SMILES for 1-methyl-3-(2-methylpropyl)-1-[[(2R,3R,5R,6S)-2,3,4,5,6-pentahydroxycyclohexylidene]amino]thiourea is CC(C)CNC(=S)N(C)/N=C1\[C@@H](O)[C@@H](O)C(O)[C@H](O)[C@H]1O.
What is the InChIKey of 1-methyl-3-(2-methylpropyl)-1-[[(2R,3R,5R,6S)-2,3,4,5,6-pentahydroxycyclohexylidene]amino]thiourea?
The InChIKey is NPNZWUMCYGVQOP-JNLSNFFLSA-N. The full InChI is InChI=1S/C12H23N3O5S/c1-5(2)4-13-12(21)15(3)14-6-7(16)9(18)11(20)10(19)8(6)17/h5,7-11,16-20H,4H2,1-3H3,(H,13,21)/b14-6-/t7-,8+,9+,10+,11?/m0/s1.
What are the key properties of 1-methyl-3-(2-methylpropyl)-1-[[(2R,3R,5R,6S)-2,3,4,5,6-pentahydroxycyclohexylidene]amino]thiourea?
1-methyl-3-(2-methylpropyl)-1-[[(2R,3R,5R,6S)-2,3,4,5,6-pentahydroxycyclohexylidene]amino]thiourea has a molecular weight of 321.40 g/mol, XLogP of -2.38, 3 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(2-methylpropyl)-1-[[(2R,3R,5R,6S)-2,3,4,5,6-pentahydroxycyclohexylidene]amino]thiourea is sourced from PubChem (CID 118230782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).