3-cyclooctyl-1-[2-(dimethylamino)ethyl]-1-[(4-methoxyphenyl)methyl]thiourea

C21H35N3OS — CID 17065647

IUPAC3-cyclooctyl-1-[2-(dimethylamino)ethyl]-1-[(4-methoxyphenyl)methyl]thiourea
SMILESCOc1ccc(CN(CCN(C)C)C(=S)NC2CCCCCCC2)cc1
InChIInChI=1S/C21H35N3OS/c1-23(2)15-16-24(17-18-11-13-20(25-3)14-12-18)21(26)22-19-9-7-5-4-6-8-10-19/h11-14,19H,4-10,15-17H2,1-3H3,(H,22,26)
InChIKeyHAIGQGFYOQNNDU-UHFFFAOYSA-N
MW377.60 g/mol
LogP4.05
Rot. Bonds7

About 3-cyclooctyl-1-[2-(dimethylamino)ethyl]-1-[(4-methoxyphenyl)methyl]thiourea

3-cyclooctyl-1-[2-(dimethylamino)ethyl]-1-[(4-methoxyphenyl)methyl]thiourea (PubChem CID 17065647) has the molecular formula C21H35N3OS and a molecular weight of 377.60 g/mol. Its IUPAC name is 3-cyclooctyl-1-[2-(dimethylamino)ethyl]-1-[(4-methoxyphenyl)methyl]thiourea.

Molecular Properties

Compound Name3-cyclooctyl-1-[2-(dimethylamino)ethyl]-1-[(4-methoxyphenyl)methyl]thiourea
PubChem CID17065647
Molecular FormulaC21H35N3OS
Molecular Weight377.60 g/mol
Exact Mass377.25
IUPAC Name3-cyclooctyl-1-[2-(dimethylamino)ethyl]-1-[(4-methoxyphenyl)methyl]thiourea
SMILESCOc1ccc(CN(CCN(C)C)C(=S)NC2CCCCCCC2)cc1
InChIInChI=1S/C21H35N3OS/c1-23(2)15-16-24(17-18-11-13-20(25-3)14-12-18)21(26)22-19-9-7-5-4-6-8-10-19/h11-14,19H,4-10,15-17H2,1-3H3,(H,22,26)
InChIKeyHAIGQGFYOQNNDU-UHFFFAOYSA-N
XLogP4.05
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.60
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-cyclooctyl-1-[(3,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)ethyl]thiourea
CID 17065643
3-cyclohexyl-1-ethyl-1-[(4-methoxyphenyl)methyl]urea
CID 87013249
1-benzyl-3-cyclohexyl-1-ethylthiourea
CID 5098448
3-cyclohexyl-1-[2-(dimethylamino)ethyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1138319
1-benzyl-3-cyclohexyl-1-(2-phenylethyl)thiourea
CID 2470828
3-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea
CID 1141207
N-cycloheptyl-N'-[(4-methoxyphenyl)methyl]-N'-methylethane-1,2-diamine
CID 62575486
3-cyclohexyl-1-(3,3-diphenylpropyl)-1-[(4-methoxyphenyl)methyl]urea
CID 42696184
N-cyclopentyl-2-[(4-methoxyphenyl)methyl-methylamino]propanamide
CID 46614381
3-cyclohexyl-1-[2-(4-methoxyphenyl)ethyl]-1-methylurea
CID 110287969
3-cyclohexyl-1-[2-(dimethylamino)ethyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]urea
CID 1430556
3-cyclohexyl-1-[2-(dimethylamino)ethyl]-1-[(4-oxo-3H-quinazolin-2-yl)methyl]thiourea
CID 135789186

Frequently Asked Questions

What is the IUPAC name of 3-cyclooctyl-1-[2-(dimethylamino)ethyl]-1-[(4-methoxyphenyl)methyl]thiourea?
The IUPAC name of 3-cyclooctyl-1-[2-(dimethylamino)ethyl]-1-[(4-methoxyphenyl)methyl]thiourea (CID 17065647) is 3-cyclooctyl-1-[2-(dimethylamino)ethyl]-1-[(4-methoxyphenyl)methyl]thiourea.
What is the SMILES notation for 3-cyclooctyl-1-[2-(dimethylamino)ethyl]-1-[(4-methoxyphenyl)methyl]thiourea?
The canonical SMILES for 3-cyclooctyl-1-[2-(dimethylamino)ethyl]-1-[(4-methoxyphenyl)methyl]thiourea is COc1ccc(CN(CCN(C)C)C(=S)NC2CCCCCCC2)cc1.
What is the InChIKey of 3-cyclooctyl-1-[2-(dimethylamino)ethyl]-1-[(4-methoxyphenyl)methyl]thiourea?
The InChIKey is HAIGQGFYOQNNDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3OS/c1-23(2)15-16-24(17-18-11-13-20(25-3)14-12-18)21(26)22-19-9-7-5-4-6-8-10-19/h11-14,19H,4-10,15-17H2,1-3H3,(H,22,26).
What are the key properties of 3-cyclooctyl-1-[2-(dimethylamino)ethyl]-1-[(4-methoxyphenyl)methyl]thiourea?
3-cyclooctyl-1-[2-(dimethylamino)ethyl]-1-[(4-methoxyphenyl)methyl]thiourea has a molecular weight of 377.60 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclooctyl-1-[2-(dimethylamino)ethyl]-1-[(4-methoxyphenyl)methyl]thiourea is sourced from PubChem (CID 17065647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).