1-(3,5-dimethylphenyl)-3-[(E)-[4-[[(4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]phenyl]methylideneamino]thiourea

C31H39N3O5S — CID 71591181

About 1-(3,5-dimethylphenyl)-3-[(E)-[4-[[(4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]phenyl]methylideneamino]thiourea

1-(3,5-dimethylphenyl)-3-[(E)-[4-[[(4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]phenyl]methylideneamino]thiourea (PubChem CID 71591181) has the molecular formula C31H39N3O5S and a molecular weight of 565.74 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-3-[(E)-[4-[[(4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]phenyl]methylideneamino]thiourea.

Molecular Properties

• Compound Name: 1-(3,5-dimethylphenyl)-3-[(E)-[4-[[(4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]phenyl]methylideneamino]thiourea
• PubChem CID: 71591181
• Molecular Formula: C31H39N3O5S
• Molecular Weight: 565.74 g/mol
• Exact Mass: 565.26
• IUPAC Name: 1-(3,5-dimethylphenyl)-3-[(E)-[4-[[(4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]phenyl]methylideneamino]thiourea
• SMILES: Cc1cc(C)cc(NC(=S)N/N=C/c2ccc(O[C@H]3O[C@@H]4OC5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@@]46OO5)cc2)c1
• InChI: InChI=1S/C31H39N3O5S/c1-18-14-19(2)16-23(15-18)33-29(40)34-32-17-22-7-9-24(10-8-22)35-27-21(4)26-11-6-20(3)25-12-13-30(5)37-28(36-27)31(25,26)39-38-30/h7-10,14-17,20-21,25-28H,6,11-13H2,1-5H3,(H2,33,34,40)/b32-17+/t20-,21-,25+,26+,27+,28-,30?,31-/m1/s1
• InChIKey: UQJYEHGJCMVPQJ-RBTQNITPSA-N
• XLogP: 6.21
• TPSA: 82.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.74
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-3-[(E)-[4-[[(4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]phenyl]methylideneamino]thiourea?

The IUPAC name of 1-(3,5-dimethylphenyl)-3-[(E)-[4-[[(4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]phenyl]methylideneamino]thiourea (CID 71591181) is 1-(3,5-dimethylphenyl)-3-[(E)-[4-[[(4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]phenyl]methylideneamino]thiourea.

What is the SMILES notation for 1-(3,5-dimethylphenyl)-3-[(E)-[4-[[(4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]phenyl]methylideneamino]thiourea?

The canonical SMILES for 1-(3,5-dimethylphenyl)-3-[(E)-[4-[[(4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]phenyl]methylideneamino]thiourea is Cc1cc(C)cc(NC(=S)N/N=C/c2ccc(O[C@H]3O[C@@H]4OC5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@@]46OO5)cc2)c1.

What is the InChIKey of 1-(3,5-dimethylphenyl)-3-[(E)-[4-[[(4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]phenyl]methylideneamino]thiourea?

The InChIKey is UQJYEHGJCMVPQJ-RBTQNITPSA-N. The full InChI is InChI=1S/C31H39N3O5S/c1-18-14-19(2)16-23(15-18)33-29(40)34-32-17-22-7-9-24(10-8-22)35-27-21(4)26-11-6-20(3)25-12-13-30(5)37-28(36-27)31(25,26)39-38-30/h7-10,14-17,20-21,25-28H,6,11-13H2,1-5H3,(H2,33,34,40)/b32-17+/t20-,21-,25+,26+,27+,28-,30?,31-/m1/s1.

What are the key properties of 1-(3,5-dimethylphenyl)-3-[(E)-[4-[[(4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]phenyl]methylideneamino]thiourea?

1-(3,5-dimethylphenyl)-3-[(E)-[4-[[(4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]phenyl]methylideneamino]thiourea has a molecular weight of 565.74 g/mol, XLogP of 6.21, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,5-dimethylphenyl)-3-[(E)-[4-[[(4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]phenyl]methylideneamino]thiourea is sourced from PubChem (CID 71591181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).