1-[4-(3-propoxy-1,2,4-triazol-1-yl)phenyl]-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea

C18H25N5O6S — CID 6481972

IUPAC1-[4-(3-propoxy-1,2,4-triazol-1-yl)phenyl]-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea
SMILESCCCOc1ncn(-c2ccc(NC(=S)NC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)n1
InChIInChI=1S/C18H25N5O6S/c1-2-7-28-17-19-9-23(22-17)11-5-3-10(4-6-11)20-18(30)21-16-15(27)14(26)13(25)12(8-24)29-16/h3-6,9,12-16,24-27H,2,7-8H2,1H3,(H2,20,21,30)/t12-,13-,14+,15-,16?/m1/s1
InChIKeyKCNQGFOWVIQTJP-IWQYDBTJSA-N
MW439.49 g/mol
LogP-0.86
Rot. Bonds7

About 1-[4-(3-propoxy-1,2,4-triazol-1-yl)phenyl]-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea

1-[4-(3-propoxy-1,2,4-triazol-1-yl)phenyl]-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea (PubChem CID 6481972) has the molecular formula C18H25N5O6S and a molecular weight of 439.49 g/mol. Its IUPAC name is 1-[4-(3-propoxy-1,2,4-triazol-1-yl)phenyl]-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea.

Molecular Properties

Compound Name1-[4-(3-propoxy-1,2,4-triazol-1-yl)phenyl]-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea
PubChem CID6481972
Molecular FormulaC18H25N5O6S
Molecular Weight439.49 g/mol
Exact Mass439.15
IUPAC Name1-[4-(3-propoxy-1,2,4-triazol-1-yl)phenyl]-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea
SMILESCCCOc1ncn(-c2ccc(NC(=S)NC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)n1
InChIInChI=1S/C18H25N5O6S/c1-2-7-28-17-19-9-23(22-17)11-5-3-10(4-6-11)20-18(30)21-16-15(27)14(26)13(25)12(8-24)29-16/h3-6,9,12-16,24-27H,2,7-8H2,1H3,(H2,20,21,30)/t12-,13-,14+,15-,16?/m1/s1
InChIKeyKCNQGFOWVIQTJP-IWQYDBTJSA-N
XLogP-0.86
TPSA154.15 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.49
LogP ≤ 5-0.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-propoxy-1,2,4-triazol-1-yl)phenyl]-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea?
The IUPAC name of 1-[4-(3-propoxy-1,2,4-triazol-1-yl)phenyl]-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea (CID 6481972) is 1-[4-(3-propoxy-1,2,4-triazol-1-yl)phenyl]-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea.
What is the SMILES notation for 1-[4-(3-propoxy-1,2,4-triazol-1-yl)phenyl]-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea?
The canonical SMILES for 1-[4-(3-propoxy-1,2,4-triazol-1-yl)phenyl]-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea is CCCOc1ncn(-c2ccc(NC(=S)NC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)n1.
What is the InChIKey of 1-[4-(3-propoxy-1,2,4-triazol-1-yl)phenyl]-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea?
The InChIKey is KCNQGFOWVIQTJP-IWQYDBTJSA-N. The full InChI is InChI=1S/C18H25N5O6S/c1-2-7-28-17-19-9-23(22-17)11-5-3-10(4-6-11)20-18(30)21-16-15(27)14(26)13(25)12(8-24)29-16/h3-6,9,12-16,24-27H,2,7-8H2,1H3,(H2,20,21,30)/t12-,13-,14+,15-,16?/m1/s1.
What are the key properties of 1-[4-(3-propoxy-1,2,4-triazol-1-yl)phenyl]-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea?
1-[4-(3-propoxy-1,2,4-triazol-1-yl)phenyl]-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea has a molecular weight of 439.49 g/mol, XLogP of -0.86, 7 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-propoxy-1,2,4-triazol-1-yl)phenyl]-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea is sourced from PubChem (CID 6481972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).