1-(2-methoxyphenyl)-3-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)thiourea

C15H21N5OS — CID 750295

IUPAC1-(2-methoxyphenyl)-3-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)thiourea
SMILESCOc1ccccc1NC(=S)NC12CN3CN(CN(C3)C1)C2
InChIInChI=1S/C15H21N5OS/c1-21-13-5-3-2-4-12(13)16-14(22)17-15-6-18-9-19(7-15)11-20(8-15)10-18/h2-5H,6-11H2,1H3,(H2,16,17,22)
InChIKeyXFMKOOBWYMYMTB-UHFFFAOYSA-N
MW319.43 g/mol
LogP0.54
Rot. Bonds3

About 1-(2-methoxyphenyl)-3-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)thiourea

1-(2-methoxyphenyl)-3-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)thiourea (PubChem CID 750295) has the molecular formula C15H21N5OS and a molecular weight of 319.43 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-3-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)thiourea.

Molecular Properties

Compound Name1-(2-methoxyphenyl)-3-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)thiourea
PubChem CID750295
Molecular FormulaC15H21N5OS
Molecular Weight319.43 g/mol
Exact Mass319.15
IUPAC Name1-(2-methoxyphenyl)-3-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)thiourea
SMILESCOc1ccccc1NC(=S)NC12CN3CN(CN(C3)C1)C2
InChIInChI=1S/C15H21N5OS/c1-21-13-5-3-2-4-12(13)16-14(22)17-15-6-18-9-19(7-15)11-20(8-15)10-18/h2-5H,6-11H2,1H3,(H2,16,17,22)
InChIKeyXFMKOOBWYMYMTB-UHFFFAOYSA-N
XLogP0.54
TPSA43.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methoxyphenyl)-3-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]thiourea
CID 51414995
1-ethyl-3-(2-methoxyphenyl)thiourea
CID 686501
1-(5-hydroxynaphthalen-1-yl)-3-(2-methoxyphenyl)thiourea
CID 23765092
1-[2,5-dichloro-4-[(2-methoxyphenyl)carbamothioylamino]phenyl]-3-(2-methoxyphenyl)thiourea
CID 1252379
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CID 804772
1-(2-methoxyphenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
CID 19680447
2-(2-methoxyanilino)-2-sulfanylideneacetamide
CID 15526121
N-[(2-methoxyphenyl)carbamothioyl]pentanamide
CID 19187716
1-(cyclododecylideneamino)-3-(2-methoxyphenyl)thiourea
CID 4134522
ethane;(2-methoxyphenyl)urea
CID 143063924
1-(2-methoxyphenyl)-3-[(Z)-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]thiourea
CID 6021261
2-methoxyethyl 4-[(2-methoxyphenyl)carbamothioylamino]-4-oxobutanoate
CID 17338862

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyphenyl)-3-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)thiourea?
The IUPAC name of 1-(2-methoxyphenyl)-3-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)thiourea (CID 750295) is 1-(2-methoxyphenyl)-3-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)thiourea.
What is the SMILES notation for 1-(2-methoxyphenyl)-3-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)thiourea?
The canonical SMILES for 1-(2-methoxyphenyl)-3-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)thiourea is COc1ccccc1NC(=S)NC12CN3CN(CN(C3)C1)C2.
What is the InChIKey of 1-(2-methoxyphenyl)-3-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)thiourea?
The InChIKey is XFMKOOBWYMYMTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5OS/c1-21-13-5-3-2-4-12(13)16-14(22)17-15-6-18-9-19(7-15)11-20(8-15)10-18/h2-5H,6-11H2,1H3,(H2,16,17,22).
What are the key properties of 1-(2-methoxyphenyl)-3-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)thiourea?
1-(2-methoxyphenyl)-3-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)thiourea has a molecular weight of 319.43 g/mol, XLogP of 0.54, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyphenyl)-3-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)thiourea is sourced from PubChem (CID 750295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).