1-[(E)-(4-chlorophenyl)methylideneamino]-3-[(2R,3R,4S,5S,6R)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]thiourea

C15H20ClN3O4S — CID 52947999

IUPAC1-[(E)-(4-chlorophenyl)methylideneamino]-3-[(2R,3R,4S,5S,6R)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]thiourea
SMILESCC[C@H]1O[C@@H](NC(=S)N/N=C/c2ccc(Cl)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C15H20ClN3O4S/c1-2-10-11(20)12(21)13(22)14(23-10)18-15(24)19-17-7-8-3-5-9(16)6-4-8/h3-7,10-14,20-22H,2H2,1H3,(H2,18,19,24)/b17-7+/t10-,11-,12+,13-,14-/m1/s1
InChIKeyYBHWHJSEADOYGU-XUYIYWCOSA-N
MW373.86 g/mol
LogP0.36
Rot. Bonds4

About 1-[(E)-(4-chlorophenyl)methylideneamino]-3-[(2R,3R,4S,5S,6R)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]thiourea

1-[(E)-(4-chlorophenyl)methylideneamino]-3-[(2R,3R,4S,5S,6R)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]thiourea (PubChem CID 52947999) has the molecular formula C15H20ClN3O4S and a molecular weight of 373.86 g/mol. Its IUPAC name is 1-[(E)-(4-chlorophenyl)methylideneamino]-3-[(2R,3R,4S,5S,6R)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]thiourea.

Molecular Properties

Compound Name1-[(E)-(4-chlorophenyl)methylideneamino]-3-[(2R,3R,4S,5S,6R)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]thiourea
PubChem CID52947999
Molecular FormulaC15H20ClN3O4S
Molecular Weight373.86 g/mol
Exact Mass373.09
IUPAC Name1-[(E)-(4-chlorophenyl)methylideneamino]-3-[(2R,3R,4S,5S,6R)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]thiourea
SMILESCC[C@H]1O[C@@H](NC(=S)N/N=C/c2ccc(Cl)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C15H20ClN3O4S/c1-2-10-11(20)12(21)13(22)14(23-10)18-15(24)19-17-7-8-3-5-9(16)6-4-8/h3-7,10-14,20-22H,2H2,1H3,(H2,18,19,24)/b17-7+/t10-,11-,12+,13-,14-/m1/s1
InChIKeyYBHWHJSEADOYGU-XUYIYWCOSA-N
XLogP0.36
TPSA106.34 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.86
LogP ≤ 50.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(4-chlorophenyl)methylideneamino]-3-[(2R,3R,4S,5S,6R)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]thiourea?
The IUPAC name of 1-[(E)-(4-chlorophenyl)methylideneamino]-3-[(2R,3R,4S,5S,6R)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]thiourea (CID 52947999) is 1-[(E)-(4-chlorophenyl)methylideneamino]-3-[(2R,3R,4S,5S,6R)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]thiourea.
What is the SMILES notation for 1-[(E)-(4-chlorophenyl)methylideneamino]-3-[(2R,3R,4S,5S,6R)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]thiourea?
The canonical SMILES for 1-[(E)-(4-chlorophenyl)methylideneamino]-3-[(2R,3R,4S,5S,6R)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]thiourea is CC[C@H]1O[C@@H](NC(=S)N/N=C/c2ccc(Cl)cc2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of 1-[(E)-(4-chlorophenyl)methylideneamino]-3-[(2R,3R,4S,5S,6R)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]thiourea?
The InChIKey is YBHWHJSEADOYGU-XUYIYWCOSA-N. The full InChI is InChI=1S/C15H20ClN3O4S/c1-2-10-11(20)12(21)13(22)14(23-10)18-15(24)19-17-7-8-3-5-9(16)6-4-8/h3-7,10-14,20-22H,2H2,1H3,(H2,18,19,24)/b17-7+/t10-,11-,12+,13-,14-/m1/s1.
What are the key properties of 1-[(E)-(4-chlorophenyl)methylideneamino]-3-[(2R,3R,4S,5S,6R)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]thiourea?
1-[(E)-(4-chlorophenyl)methylideneamino]-3-[(2R,3R,4S,5S,6R)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]thiourea has a molecular weight of 373.86 g/mol, XLogP of 0.36, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(4-chlorophenyl)methylideneamino]-3-[(2R,3R,4S,5S,6R)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]thiourea is sourced from PubChem (CID 52947999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).