1-[(3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[4-(3-methylbutoxy)phenyl]thiourea

C17H26N2O5S — CID 58166324

IUPAC1-[(3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[4-(3-methylbutoxy)phenyl]thiourea
SMILESCC(C)CCOc1ccc(NC(=S)NC2O[C@H](CO)C(O)[C@@H]2O)cc1
InChIInChI=1S/C17H26N2O5S/c1-10(2)7-8-23-12-5-3-11(4-6-12)18-17(25)19-16-15(22)14(21)13(9-20)24-16/h3-6,10,13-16,20-22H,7-9H2,1-2H3,(H2,18,19,25)/t13-,14?,15+,16?/m1/s1
InChIKeyUJDLUMCNDPKJME-CIDNJEQPSA-N
MW370.47 g/mol
LogP0.84
Rot. Bonds7

About 1-[(3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[4-(3-methylbutoxy)phenyl]thiourea

1-[(3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[4-(3-methylbutoxy)phenyl]thiourea (PubChem CID 58166324) has the molecular formula C17H26N2O5S and a molecular weight of 370.47 g/mol. Its IUPAC name is 1-[(3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[4-(3-methylbutoxy)phenyl]thiourea.

Molecular Properties

Compound Name1-[(3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[4-(3-methylbutoxy)phenyl]thiourea
PubChem CID58166324
Molecular FormulaC17H26N2O5S
Molecular Weight370.47 g/mol
Exact Mass370.16
IUPAC Name1-[(3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[4-(3-methylbutoxy)phenyl]thiourea
SMILESCC(C)CCOc1ccc(NC(=S)NC2O[C@H](CO)C(O)[C@@H]2O)cc1
InChIInChI=1S/C17H26N2O5S/c1-10(2)7-8-23-12-5-3-11(4-6-12)18-17(25)19-16-15(22)14(21)13(9-20)24-16/h3-6,10,13-16,20-22H,7-9H2,1-2H3,(H2,18,19,25)/t13-,14?,15+,16?/m1/s1
InChIKeyUJDLUMCNDPKJME-CIDNJEQPSA-N
XLogP0.84
TPSA103.21 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 50.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]ethyl]-3-[4-(3-methylbutoxy)phenyl]thiourea
CID 163441705
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
1,3-bis[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]thiourea
CID 101044992
1-[4-(3-methylbutoxy)phenyl]-3-prop-2-enylthiourea
CID 26169447
2,2-dimethyl-N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]propanamide
CID 4950054
ethyl 4-[[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoylamino]benzoate
CID 129449560
ethyl 4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoylamino]benzoate
CID 4983695
2-bromo-N-[4-[4-(3-methylbutoxy)anilino]phenyl]acetamide
CID 24832146
2-cyclopentyl-N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]acetamide
CID 54786775
N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 4950091
4-methyl-N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]benzamide
CID 4950008
N-[(4-hydroxyphenyl)carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 4948889

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[4-(3-methylbutoxy)phenyl]thiourea?
The IUPAC name of 1-[(3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[4-(3-methylbutoxy)phenyl]thiourea (CID 58166324) is 1-[(3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[4-(3-methylbutoxy)phenyl]thiourea.
What is the SMILES notation for 1-[(3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[4-(3-methylbutoxy)phenyl]thiourea?
The canonical SMILES for 1-[(3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[4-(3-methylbutoxy)phenyl]thiourea is CC(C)CCOc1ccc(NC(=S)NC2O[C@H](CO)C(O)[C@@H]2O)cc1.
What is the InChIKey of 1-[(3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[4-(3-methylbutoxy)phenyl]thiourea?
The InChIKey is UJDLUMCNDPKJME-CIDNJEQPSA-N. The full InChI is InChI=1S/C17H26N2O5S/c1-10(2)7-8-23-12-5-3-11(4-6-12)18-17(25)19-16-15(22)14(21)13(9-20)24-16/h3-6,10,13-16,20-22H,7-9H2,1-2H3,(H2,18,19,25)/t13-,14?,15+,16?/m1/s1.
What are the key properties of 1-[(3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[4-(3-methylbutoxy)phenyl]thiourea?
1-[(3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[4-(3-methylbutoxy)phenyl]thiourea has a molecular weight of 370.47 g/mol, XLogP of 0.84, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[4-(3-methylbutoxy)phenyl]thiourea is sourced from PubChem (CID 58166324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).