1-(2-bicyclo[2.2.1]heptanyl)-3-(2-methyl-2-morpholin-4-ylpropyl)thiourea

C16H29N3OS — CID 18282847

IUPAC1-(2-bicyclo[2.2.1]heptanyl)-3-(2-methyl-2-morpholin-4-ylpropyl)thiourea
SMILESCC(C)(CNC(=S)NC1CC2CCC1C2)N1CCOCC1
InChIInChI=1S/C16H29N3OS/c1-16(2,19-5-7-20-8-6-19)11-17-15(21)18-14-10-12-3-4-13(14)9-12/h12-14H,3-11H2,1-2H3,(H2,17,18,21)
InChIKeyIYKVWVRLVUAIGC-UHFFFAOYSA-N
MW311.50 g/mol
LogP1.75
Rot. Bonds4

About 1-(2-bicyclo[2.2.1]heptanyl)-3-(2-methyl-2-morpholin-4-ylpropyl)thiourea

1-(2-bicyclo[2.2.1]heptanyl)-3-(2-methyl-2-morpholin-4-ylpropyl)thiourea (PubChem CID 18282847) has the molecular formula C16H29N3OS and a molecular weight of 311.50 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]heptanyl)-3-(2-methyl-2-morpholin-4-ylpropyl)thiourea.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]heptanyl)-3-(2-methyl-2-morpholin-4-ylpropyl)thiourea
PubChem CID18282847
Molecular FormulaC16H29N3OS
Molecular Weight311.50 g/mol
Exact Mass311.20
IUPAC Name1-(2-bicyclo[2.2.1]heptanyl)-3-(2-methyl-2-morpholin-4-ylpropyl)thiourea
SMILESCC(C)(CNC(=S)NC1CC2CCC1C2)N1CCOCC1
InChIInChI=1S/C16H29N3OS/c1-16(2,19-5-7-20-8-6-19)11-17-15(21)18-14-10-12-3-4-13(14)9-12/h12-14H,3-11H2,1-2H3,(H2,17,18,21)
InChIKeyIYKVWVRLVUAIGC-UHFFFAOYSA-N
XLogP1.75
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.50
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(1S,2S)-2-methylcyclohexyl]-3-(2-methyl-2-morpholin-4-ylpropyl)thiourea
CID 26536535
1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111314357
N-(2-methyl-2-morpholin-4-ylpropyl)adamantane-2-carboxamide
CID 51251027
1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-methylthiourea
CID 98080408
1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]thiourea
CID 98387776
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]thiourea
CID 98083134
1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2R)-2-hydroxypropyl]thiourea
CID 98387964
1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]thiourea
CID 98425540
N-(2-methyl-2-piperidin-1-ylpropyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 134057103
1-(2-methyl-2-morpholin-4-ylpropyl)-3-(1-methylsulfonylpiperidin-4-yl)urea
CID 55597433
3-amino-N-(2-methyl-2-morpholin-4-ylpropyl)bicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride
CID 119830190
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-piperidin-1-ylthiourea
CID 98752058

Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-3-(2-methyl-2-morpholin-4-ylpropyl)thiourea?
The IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-3-(2-methyl-2-morpholin-4-ylpropyl)thiourea (CID 18282847) is 1-(2-bicyclo[2.2.1]heptanyl)-3-(2-methyl-2-morpholin-4-ylpropyl)thiourea.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]heptanyl)-3-(2-methyl-2-morpholin-4-ylpropyl)thiourea?
The canonical SMILES for 1-(2-bicyclo[2.2.1]heptanyl)-3-(2-methyl-2-morpholin-4-ylpropyl)thiourea is CC(C)(CNC(=S)NC1CC2CCC1C2)N1CCOCC1.
What is the InChIKey of 1-(2-bicyclo[2.2.1]heptanyl)-3-(2-methyl-2-morpholin-4-ylpropyl)thiourea?
The InChIKey is IYKVWVRLVUAIGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3OS/c1-16(2,19-5-7-20-8-6-19)11-17-15(21)18-14-10-12-3-4-13(14)9-12/h12-14H,3-11H2,1-2H3,(H2,17,18,21).
What are the key properties of 1-(2-bicyclo[2.2.1]heptanyl)-3-(2-methyl-2-morpholin-4-ylpropyl)thiourea?
1-(2-bicyclo[2.2.1]heptanyl)-3-(2-methyl-2-morpholin-4-ylpropyl)thiourea has a molecular weight of 311.50 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]heptanyl)-3-(2-methyl-2-morpholin-4-ylpropyl)thiourea is sourced from PubChem (CID 18282847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).