1-[3,5-dihydroxy-1-(2,3,4-trihydroxybutylamino)heptan-2-yl]-3-(2,4,4-trimethylpentan-2-yl)thiourea

C20H43N3O5S — CID 146337570

IUPAC1-[3,5-dihydroxy-1-(2,3,4-trihydroxybutylamino)heptan-2-yl]-3-(2,4,4-trimethylpentan-2-yl)thiourea
SMILESCCC(O)CC(O)C(CNCC(O)C(O)CO)NC(=S)NC(C)(C)CC(C)(C)C
InChIInChI=1S/C20H43N3O5S/c1-7-13(25)8-15(26)14(9-21-10-16(27)17(28)11-24)22-18(29)23-20(5,6)12-19(2,3)4/h13-17,21,24-28H,7-12H2,1-6H3,(H2,22,23,29)
InChIKeyDXOFOCZECVFIMA-UHFFFAOYSA-N
MW437.65 g/mol
LogP-0.14
Rot. Bonds13

About 1-[3,5-dihydroxy-1-(2,3,4-trihydroxybutylamino)heptan-2-yl]-3-(2,4,4-trimethylpentan-2-yl)thiourea

1-[3,5-dihydroxy-1-(2,3,4-trihydroxybutylamino)heptan-2-yl]-3-(2,4,4-trimethylpentan-2-yl)thiourea (PubChem CID 146337570) has the molecular formula C20H43N3O5S and a molecular weight of 437.65 g/mol. Its IUPAC name is 1-[3,5-dihydroxy-1-(2,3,4-trihydroxybutylamino)heptan-2-yl]-3-(2,4,4-trimethylpentan-2-yl)thiourea.

Molecular Properties

Compound Name1-[3,5-dihydroxy-1-(2,3,4-trihydroxybutylamino)heptan-2-yl]-3-(2,4,4-trimethylpentan-2-yl)thiourea
PubChem CID146337570
Molecular FormulaC20H43N3O5S
Molecular Weight437.65 g/mol
Exact Mass437.29
IUPAC Name1-[3,5-dihydroxy-1-(2,3,4-trihydroxybutylamino)heptan-2-yl]-3-(2,4,4-trimethylpentan-2-yl)thiourea
SMILESCCC(O)CC(O)C(CNCC(O)C(O)CO)NC(=S)NC(C)(C)CC(C)(C)C
InChIInChI=1S/C20H43N3O5S/c1-7-13(25)8-15(26)14(9-21-10-16(27)17(28)11-24)22-18(29)23-20(5,6)12-19(2,3)4/h13-17,21,24-28H,7-12H2,1-6H3,(H2,22,23,29)
InChIKeyDXOFOCZECVFIMA-UHFFFAOYSA-N
XLogP-0.14
TPSA137.24 Ų
H-Bond Donors8
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.65
LogP ≤ 5-0.14
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 107

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-[3,5-dihydroxy-1-(2,3,4-trihydroxybutylamino)heptan-2-yl]-3-(2,4,4-trimethylpentan-2-yl)thiourea?
The IUPAC name of 1-[3,5-dihydroxy-1-(2,3,4-trihydroxybutylamino)heptan-2-yl]-3-(2,4,4-trimethylpentan-2-yl)thiourea (CID 146337570) is 1-[3,5-dihydroxy-1-(2,3,4-trihydroxybutylamino)heptan-2-yl]-3-(2,4,4-trimethylpentan-2-yl)thiourea.
What is the SMILES notation for 1-[3,5-dihydroxy-1-(2,3,4-trihydroxybutylamino)heptan-2-yl]-3-(2,4,4-trimethylpentan-2-yl)thiourea?
The canonical SMILES for 1-[3,5-dihydroxy-1-(2,3,4-trihydroxybutylamino)heptan-2-yl]-3-(2,4,4-trimethylpentan-2-yl)thiourea is CCC(O)CC(O)C(CNCC(O)C(O)CO)NC(=S)NC(C)(C)CC(C)(C)C.
What is the InChIKey of 1-[3,5-dihydroxy-1-(2,3,4-trihydroxybutylamino)heptan-2-yl]-3-(2,4,4-trimethylpentan-2-yl)thiourea?
The InChIKey is DXOFOCZECVFIMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H43N3O5S/c1-7-13(25)8-15(26)14(9-21-10-16(27)17(28)11-24)22-18(29)23-20(5,6)12-19(2,3)4/h13-17,21,24-28H,7-12H2,1-6H3,(H2,22,23,29).
What are the key properties of 1-[3,5-dihydroxy-1-(2,3,4-trihydroxybutylamino)heptan-2-yl]-3-(2,4,4-trimethylpentan-2-yl)thiourea?
1-[3,5-dihydroxy-1-(2,3,4-trihydroxybutylamino)heptan-2-yl]-3-(2,4,4-trimethylpentan-2-yl)thiourea has a molecular weight of 437.65 g/mol, XLogP of -0.14, 13 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-dihydroxy-1-(2,3,4-trihydroxybutylamino)heptan-2-yl]-3-(2,4,4-trimethylpentan-2-yl)thiourea is sourced from PubChem (CID 146337570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).