1-(cyclohex-3-en-1-ylmethyl)-3-dodecyl-1-(3-morpholin-4-ylpropyl)thiourea

C27H51N3OS — CID 3572609

IUPAC1-(cyclohex-3-en-1-ylmethyl)-3-dodecyl-1-(3-morpholin-4-ylpropyl)thiourea
SMILESCCCCCCCCCCCCNC(=S)N(CCCN1CCOCC1)CC1CC=CCC1
InChIInChI=1S/C27H51N3OS/c1-2-3-4-5-6-7-8-9-10-14-18-28-27(32)30(25-26-16-12-11-13-17-26)20-15-19-29-21-23-31-24-22-29/h11-12,26H,2-10,13-25H2,1H3,(H,28,32)
InChIKeySRDJZPGNQHVGOZ-UHFFFAOYSA-N
MW465.79 g/mol
LogP6.16
Rot. Bonds17

About 1-(cyclohex-3-en-1-ylmethyl)-3-dodecyl-1-(3-morpholin-4-ylpropyl)thiourea

1-(cyclohex-3-en-1-ylmethyl)-3-dodecyl-1-(3-morpholin-4-ylpropyl)thiourea (PubChem CID 3572609) has the molecular formula C27H51N3OS and a molecular weight of 465.79 g/mol. Its IUPAC name is 1-(cyclohex-3-en-1-ylmethyl)-3-dodecyl-1-(3-morpholin-4-ylpropyl)thiourea.

Molecular Properties

Compound Name1-(cyclohex-3-en-1-ylmethyl)-3-dodecyl-1-(3-morpholin-4-ylpropyl)thiourea
PubChem CID3572609
Molecular FormulaC27H51N3OS
Molecular Weight465.79 g/mol
Exact Mass465.38
IUPAC Name1-(cyclohex-3-en-1-ylmethyl)-3-dodecyl-1-(3-morpholin-4-ylpropyl)thiourea
SMILESCCCCCCCCCCCCNC(=S)N(CCCN1CCOCC1)CC1CC=CCC1
InChIInChI=1S/C27H51N3OS/c1-2-3-4-5-6-7-8-9-10-14-18-28-27(32)30(25-26-16-12-11-13-17-26)20-15-19-29-21-23-31-24-22-29/h11-12,26H,2-10,13-25H2,1H3,(H,28,32)
InChIKeySRDJZPGNQHVGOZ-UHFFFAOYSA-N
XLogP6.16
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.79
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclohex-3-en-1-ylmethyl)-3-dodecyl-1-(3-morpholin-4-ylpropyl)thiourea?
The IUPAC name of 1-(cyclohex-3-en-1-ylmethyl)-3-dodecyl-1-(3-morpholin-4-ylpropyl)thiourea (CID 3572609) is 1-(cyclohex-3-en-1-ylmethyl)-3-dodecyl-1-(3-morpholin-4-ylpropyl)thiourea.
What is the SMILES notation for 1-(cyclohex-3-en-1-ylmethyl)-3-dodecyl-1-(3-morpholin-4-ylpropyl)thiourea?
The canonical SMILES for 1-(cyclohex-3-en-1-ylmethyl)-3-dodecyl-1-(3-morpholin-4-ylpropyl)thiourea is CCCCCCCCCCCCNC(=S)N(CCCN1CCOCC1)CC1CC=CCC1.
What is the InChIKey of 1-(cyclohex-3-en-1-ylmethyl)-3-dodecyl-1-(3-morpholin-4-ylpropyl)thiourea?
The InChIKey is SRDJZPGNQHVGOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H51N3OS/c1-2-3-4-5-6-7-8-9-10-14-18-28-27(32)30(25-26-16-12-11-13-17-26)20-15-19-29-21-23-31-24-22-29/h11-12,26H,2-10,13-25H2,1H3,(H,28,32).
What are the key properties of 1-(cyclohex-3-en-1-ylmethyl)-3-dodecyl-1-(3-morpholin-4-ylpropyl)thiourea?
1-(cyclohex-3-en-1-ylmethyl)-3-dodecyl-1-(3-morpholin-4-ylpropyl)thiourea has a molecular weight of 465.79 g/mol, XLogP of 6.16, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohex-3-en-1-ylmethyl)-3-dodecyl-1-(3-morpholin-4-ylpropyl)thiourea is sourced from PubChem (CID 3572609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).