1-cyclohexyl-3-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]thiourea

C19H30N3OS+ — CID 9283884

IUPAC1-cyclohexyl-3-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]thiourea
SMILESS=C(NCc1ccccc1C[NH+]1CCOCC1)NC1CCCCC1
InChIInChI=1S/C19H29N3OS/c24-19(21-18-8-2-1-3-9-18)20-14-16-6-4-5-7-17(16)15-22-10-12-23-13-11-22/h4-7,18H,1-3,8-15H2,(H2,20,21,24)/p+1
InChIKeyXWFNZXHVSOLIGZ-UHFFFAOYSA-O
MW348.54 g/mol
LogP1.40
Rot. Bonds5

About 1-cyclohexyl-3-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]thiourea

1-cyclohexyl-3-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]thiourea (PubChem CID 9283884) has the molecular formula C19H30N3OS+ and a molecular weight of 348.54 g/mol. Its IUPAC name is 1-cyclohexyl-3-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]thiourea.

Molecular Properties

Compound Name1-cyclohexyl-3-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]thiourea
PubChem CID9283884
Molecular FormulaC19H30N3OS+
Molecular Weight348.54 g/mol
Exact Mass348.21
IUPAC Name1-cyclohexyl-3-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]thiourea
SMILESS=C(NCc1ccccc1C[NH+]1CCOCC1)NC1CCCCC1
InChIInChI=1S/C19H29N3OS/c24-19(21-18-8-2-1-3-9-18)20-14-16-6-4-5-7-17(16)15-22-10-12-23-13-11-22/h4-7,18H,1-3,8-15H2,(H2,20,21,24)/p+1
InChIKeyXWFNZXHVSOLIGZ-UHFFFAOYSA-O
XLogP1.40
TPSA37.73 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.54
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methylphenyl)-3-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]thiourea
CID 8599954
1-cyclohexyl-3-[[2-(trifluoromethyl)phenyl]methyl]thiourea
CID 115596868
N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]cyclohexanecarboxamide
CID 8968845
1-cyclopentyl-3-[[2-(trifluoromethyl)phenyl]methyl]thiourea
CID 116508388
N-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]-2,2-diphenylacetamide
CID 9209104
1-(2-fluorophenyl)-3-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]thiourea
CID 8500283
1-[(4-fluorophenyl)methyl]-3-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]thiourea
CID 8500314
1-[(2-bromophenyl)methyl]-3-cyclopropylthiourea
CID 115596913
2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]acetamide
CID 21175532
1-cyclopentyl-3-(pyridin-2-ylmethyl)thiourea
CID 19686556
1-(1-benzylpiperidin-1-ium-4-yl)-3-ethylthiourea
CID 8668980
2-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methylamino]benzoate
CID 26667820

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]thiourea?
The IUPAC name of 1-cyclohexyl-3-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]thiourea (CID 9283884) is 1-cyclohexyl-3-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]thiourea.
What is the SMILES notation for 1-cyclohexyl-3-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]thiourea?
The canonical SMILES for 1-cyclohexyl-3-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]thiourea is S=C(NCc1ccccc1C[NH+]1CCOCC1)NC1CCCCC1.
What is the InChIKey of 1-cyclohexyl-3-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]thiourea?
The InChIKey is XWFNZXHVSOLIGZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H29N3OS/c24-19(21-18-8-2-1-3-9-18)20-14-16-6-4-5-7-17(16)15-22-10-12-23-13-11-22/h4-7,18H,1-3,8-15H2,(H2,20,21,24)/p+1.
What are the key properties of 1-cyclohexyl-3-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]thiourea?
1-cyclohexyl-3-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]thiourea has a molecular weight of 348.54 g/mol, XLogP of 1.40, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]thiourea is sourced from PubChem (CID 9283884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).