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

C19H30N2O5S — CID 163441705

IUPAC1-[2-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]ethyl]-3-[4-(3-methylbutoxy)phenyl]thiourea
SMILESCC(C)CCOc1ccc(NC(=S)NCC[C@@H]2O[C@H](CO)C(O)C2O)cc1
InChIInChI=1S/C19H30N2O5S/c1-12(2)8-10-25-14-5-3-13(4-6-14)21-19(27)20-9-7-15-17(23)18(24)16(11-22)26-15/h3-6,12,15-18,22-24H,7-11H2,1-2H3,(H2,20,21,27)/t15-,16+,17?,18?/m0/s1
InChIKeyAZCYTLHYZTYDLV-KNXWPPODSA-N
MW398.53 g/mol
LogP1.27
Rot. Bonds9

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

1-[2-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]ethyl]-3-[4-(3-methylbutoxy)phenyl]thiourea (PubChem CID 163441705) has the molecular formula C19H30N2O5S and a molecular weight of 398.53 g/mol. Its IUPAC name is 1-[2-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]ethyl]-3-[4-(3-methylbutoxy)phenyl]thiourea.

Molecular Properties

Compound Name1-[2-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]ethyl]-3-[4-(3-methylbutoxy)phenyl]thiourea
PubChem CID163441705
Molecular FormulaC19H30N2O5S
Molecular Weight398.53 g/mol
Exact Mass398.19
IUPAC Name1-[2-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]ethyl]-3-[4-(3-methylbutoxy)phenyl]thiourea
SMILESCC(C)CCOc1ccc(NC(=S)NCC[C@@H]2O[C@H](CO)C(O)C2O)cc1
InChIInChI=1S/C19H30N2O5S/c1-12(2)8-10-25-14-5-3-13(4-6-14)21-19(27)20-9-7-15-17(23)18(24)16(11-22)26-15/h3-6,12,15-18,22-24H,7-11H2,1-2H3,(H2,20,21,27)/t15-,16+,17?,18?/m0/s1
InChIKeyAZCYTLHYZTYDLV-KNXWPPODSA-N
XLogP1.27
TPSA103.21 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 51.27
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-[(3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[4-(3-methylbutoxy)phenyl]thiourea
CID 58166324
1-[4-(3-methylbutoxy)phenyl]-3-prop-2-enylthiourea
CID 26169447
1,3-bis[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]thiourea
CID 101044992
2,2-dimethyl-N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]propanamide
CID 4950054
2-bromo-N-[4-[4-(3-methylbutoxy)anilino]phenyl]acetamide
CID 24832146
1-(4-hydroxy-2-methylbutyl)-3-[4-(3-methylbutoxy)phenyl]urea
CID 111521334
2-cyclopentyl-N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]acetamide
CID 54786775
4-methyl-N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]benzamide
CID 4950008
N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 4950091
N-[(4-hydroxyphenyl)carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 4948889
methyl 4-[[4-(3-methylbutoxy)phenyl]carbamothioylcarbamoyl]benzoate
CID 17178604
N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]adamantane-1-carboxamide
CID 54787756

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]ethyl]-3-[4-(3-methylbutoxy)phenyl]thiourea?
The IUPAC name of 1-[2-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]ethyl]-3-[4-(3-methylbutoxy)phenyl]thiourea (CID 163441705) is 1-[2-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]ethyl]-3-[4-(3-methylbutoxy)phenyl]thiourea.
What is the SMILES notation for 1-[2-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]ethyl]-3-[4-(3-methylbutoxy)phenyl]thiourea?
The canonical SMILES for 1-[2-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]ethyl]-3-[4-(3-methylbutoxy)phenyl]thiourea is CC(C)CCOc1ccc(NC(=S)NCC[C@@H]2O[C@H](CO)C(O)C2O)cc1.
What is the InChIKey of 1-[2-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]ethyl]-3-[4-(3-methylbutoxy)phenyl]thiourea?
The InChIKey is AZCYTLHYZTYDLV-KNXWPPODSA-N. The full InChI is InChI=1S/C19H30N2O5S/c1-12(2)8-10-25-14-5-3-13(4-6-14)21-19(27)20-9-7-15-17(23)18(24)16(11-22)26-15/h3-6,12,15-18,22-24H,7-11H2,1-2H3,(H2,20,21,27)/t15-,16+,17?,18?/m0/s1.
What are the key properties of 1-[2-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]ethyl]-3-[4-(3-methylbutoxy)phenyl]thiourea?
1-[2-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]ethyl]-3-[4-(3-methylbutoxy)phenyl]thiourea has a molecular weight of 398.53 g/mol, XLogP of 1.27, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]ethyl]-3-[4-(3-methylbutoxy)phenyl]thiourea is sourced from PubChem (CID 163441705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).