1,3-bis[[4-[(2R,3R,4R,5R,6S)-2,3,4,5-tetrahydroxy-6-methyloxan-2-yl]oxyphenyl]methyl]thiourea

C27H36N2O12S — CID 178182279

IUPAC1,3-bis[[4-[(2R,3R,4R,5R,6S)-2,3,4,5-tetrahydroxy-6-methyloxan-2-yl]oxyphenyl]methyl]thiourea
SMILESC[C@@H]1O[C@@](O)(Oc2ccc(CNC(=S)NCc3ccc(O[C@]4(O)O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc3)cc2)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C27H36N2O12S/c1-13-19(30)21(32)23(34)26(36,38-13)40-17-7-3-15(4-8-17)11-28-25(42)29-12-16-5-9-18(10-6-16)41-27(37)24(35)22(33)20(31)14(2)39-27/h3-10,13-14,19-24,30-37H,11-12H2,1-2H3,(H2,28,29,42)/t13-,14-,19-,20-,21+,22+,23+,24+,26+,27+/m0/s1
InChIKeyCAIDLSWSNBFQJZ-YVBKQLCBSA-N
MW612.65 g/mol
LogP-2.10
Rot. Bonds8

About 1,3-bis[[4-[(2R,3R,4R,5R,6S)-2,3,4,5-tetrahydroxy-6-methyloxan-2-yl]oxyphenyl]methyl]thiourea

1,3-bis[[4-[(2R,3R,4R,5R,6S)-2,3,4,5-tetrahydroxy-6-methyloxan-2-yl]oxyphenyl]methyl]thiourea (PubChem CID 178182279) has the molecular formula C27H36N2O12S and a molecular weight of 612.65 g/mol. Its IUPAC name is 1,3-bis[[4-[(2R,3R,4R,5R,6S)-2,3,4,5-tetrahydroxy-6-methyloxan-2-yl]oxyphenyl]methyl]thiourea.

Molecular Properties

Compound Name1,3-bis[[4-[(2R,3R,4R,5R,6S)-2,3,4,5-tetrahydroxy-6-methyloxan-2-yl]oxyphenyl]methyl]thiourea
PubChem CID178182279
Molecular FormulaC27H36N2O12S
Molecular Weight612.65 g/mol
Exact Mass612.20
IUPAC Name1,3-bis[[4-[(2R,3R,4R,5R,6S)-2,3,4,5-tetrahydroxy-6-methyloxan-2-yl]oxyphenyl]methyl]thiourea
SMILESC[C@@H]1O[C@@](O)(Oc2ccc(CNC(=S)NCc3ccc(O[C@]4(O)O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc3)cc2)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C27H36N2O12S/c1-13-19(30)21(32)23(34)26(36,38-13)40-17-7-3-15(4-8-17)11-28-25(42)29-12-16-5-9-18(10-6-16)41-27(37)24(35)22(33)20(31)14(2)39-27/h3-10,13-14,19-24,30-37H,11-12H2,1-2H3,(H2,28,29,42)/t13-,14-,19-,20-,21+,22+,23+,24+,26+,27+/m0/s1
InChIKeyCAIDLSWSNBFQJZ-YVBKQLCBSA-N
XLogP-2.10
TPSA222.82 Ų
H-Bond Donors10
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500612.65
LogP ≤ 5-2.10
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[[4-[(2R,3R,4R,5R,6S)-2,3,4,5-tetrahydroxy-6-methyloxan-2-yl]oxyphenyl]methyl]thiourea?
The IUPAC name of 1,3-bis[[4-[(2R,3R,4R,5R,6S)-2,3,4,5-tetrahydroxy-6-methyloxan-2-yl]oxyphenyl]methyl]thiourea (CID 178182279) is 1,3-bis[[4-[(2R,3R,4R,5R,6S)-2,3,4,5-tetrahydroxy-6-methyloxan-2-yl]oxyphenyl]methyl]thiourea.
What is the SMILES notation for 1,3-bis[[4-[(2R,3R,4R,5R,6S)-2,3,4,5-tetrahydroxy-6-methyloxan-2-yl]oxyphenyl]methyl]thiourea?
The canonical SMILES for 1,3-bis[[4-[(2R,3R,4R,5R,6S)-2,3,4,5-tetrahydroxy-6-methyloxan-2-yl]oxyphenyl]methyl]thiourea is C[C@@H]1O[C@@](O)(Oc2ccc(CNC(=S)NCc3ccc(O[C@]4(O)O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc3)cc2)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 1,3-bis[[4-[(2R,3R,4R,5R,6S)-2,3,4,5-tetrahydroxy-6-methyloxan-2-yl]oxyphenyl]methyl]thiourea?
The InChIKey is CAIDLSWSNBFQJZ-YVBKQLCBSA-N. The full InChI is InChI=1S/C27H36N2O12S/c1-13-19(30)21(32)23(34)26(36,38-13)40-17-7-3-15(4-8-17)11-28-25(42)29-12-16-5-9-18(10-6-16)41-27(37)24(35)22(33)20(31)14(2)39-27/h3-10,13-14,19-24,30-37H,11-12H2,1-2H3,(H2,28,29,42)/t13-,14-,19-,20-,21+,22+,23+,24+,26+,27+/m0/s1.
What are the key properties of 1,3-bis[[4-[(2R,3R,4R,5R,6S)-2,3,4,5-tetrahydroxy-6-methyloxan-2-yl]oxyphenyl]methyl]thiourea?
1,3-bis[[4-[(2R,3R,4R,5R,6S)-2,3,4,5-tetrahydroxy-6-methyloxan-2-yl]oxyphenyl]methyl]thiourea has a molecular weight of 612.65 g/mol, XLogP of -2.10, 8 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[[4-[(2R,3R,4R,5R,6S)-2,3,4,5-tetrahydroxy-6-methyloxan-2-yl]oxyphenyl]methyl]thiourea is sourced from PubChem (CID 178182279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).