1-(2,3-dimethylphenyl)-3-[9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea

C22H29N3S2 — CID 3218183

IUPAC1-(2,3-dimethylphenyl)-3-[9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea
SMILESCc1cccc(NC(=S)NC2CC3CCCC(C2)N3Cc2cccs2)c1C
InChIInChI=1S/C22H29N3S2/c1-15-6-3-10-21(16(15)2)24-22(26)23-17-12-18-7-4-8-19(13-17)25(18)14-20-9-5-11-27-20/h3,5-6,9-11,17-19H,4,7-8,12-14H2,1-2H3,(H2,23,24,26)
InChIKeyACWGGJWVAVVDSN-UHFFFAOYSA-N
MW399.63 g/mol
LogP5.24
Rot. Bonds4

About 1-(2,3-dimethylphenyl)-3-[9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea

1-(2,3-dimethylphenyl)-3-[9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea (PubChem CID 3218183) has the molecular formula C22H29N3S2 and a molecular weight of 399.63 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-3-[9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-3-[9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea
PubChem CID3218183
Molecular FormulaC22H29N3S2
Molecular Weight399.63 g/mol
Exact Mass399.18
IUPAC Name1-(2,3-dimethylphenyl)-3-[9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea
SMILESCc1cccc(NC(=S)NC2CC3CCCC(C2)N3Cc2cccs2)c1C
InChIInChI=1S/C22H29N3S2/c1-15-6-3-10-21(16(15)2)24-22(26)23-17-12-18-7-4-8-19(13-17)25(18)14-20-9-5-11-27-20/h3,5-6,9-11,17-19H,4,7-8,12-14H2,1-2H3,(H2,23,24,26)
InChIKeyACWGGJWVAVVDSN-UHFFFAOYSA-N
XLogP5.24
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.63
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(2,3-dimethylphenyl)-3-[9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(5-methyl-2-thienyl)-2,3-dihydro-1H-perimidine
CID 761629
7-(thiophen-2-ylmethyl)-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoline
CID 134155852
N-[2-(dimethylamino)ethyl]-N'-(3-methylphenyl)-N-(thien-2-ylmethyl)thiourea
CID 4598533
N-benzyl-N'-(2-methylphenyl)-N-(thien-2-ylmethyl)thiourea
CID 16193217
N-1-naphthyl-N'-(2-thienylmethyl)thiourea
CID 970583
N-[2-(dimethylamino)ethyl]-N'-(2-ethylphenyl)-N-(thien-2-ylmethyl)thiourea
CID 4600984
2-Thiophen-2-yl-2,3-dihydro-1H-perimidine
CID 257242
1-(2,3-Dimethylphenyl)-3-(thiophen-2-ylmethyl)thiourea
CID 800183
1-(2,5-Dimethylphenyl)-3-(thiophen-2-ylmethyl)thiourea
CID 2171389
1-(3-Methylphenyl)-3-(thiophen-2-ylmethyl)thiourea
CID 2177724
1-(4-Butylphenyl)-3-(thiophen-2-ylmethyl)thiourea
CID 2192957
3-{9-Benzyl-9-azabicyclo[3.3.1]nonan-3-yl}-1-(2,3-dimethylphenyl)thiourea
CID 3218081

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-3-[9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea?
The IUPAC name of 1-(2,3-dimethylphenyl)-3-[9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea (CID 3218183) is 1-(2,3-dimethylphenyl)-3-[9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-3-[9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea?
The canonical SMILES for 1-(2,3-dimethylphenyl)-3-[9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea is Cc1cccc(NC(=S)NC2CC3CCCC(C2)N3Cc2cccs2)c1C.
What is the InChIKey of 1-(2,3-dimethylphenyl)-3-[9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea?
The InChIKey is ACWGGJWVAVVDSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3S2/c1-15-6-3-10-21(16(15)2)24-22(26)23-17-12-18-7-4-8-19(13-17)25(18)14-20-9-5-11-27-20/h3,5-6,9-11,17-19H,4,7-8,12-14H2,1-2H3,(H2,23,24,26).
What are the key properties of 1-(2,3-dimethylphenyl)-3-[9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea?
1-(2,3-dimethylphenyl)-3-[9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea has a molecular weight of 399.63 g/mol, XLogP of 5.24, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-3-[9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea is sourced from PubChem (CID 3218183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).