1-[2-(dimethylamino)ethyl]-3-(3-morpholin-4-ylpropyl)-1-(naphthalen-1-ylmethyl)thiourea

C23H34N4OS — CID 20628304

IUPAC1-[2-(dimethylamino)ethyl]-3-(3-morpholin-4-ylpropyl)-1-(naphthalen-1-ylmethyl)thiourea
SMILESCN(C)CCN(Cc1cccc2ccccc12)C(=S)NCCCN1CCOCC1
InChIInChI=1S/C23H34N4OS/c1-25(2)13-14-27(19-21-9-5-8-20-7-3-4-10-22(20)21)23(29)24-11-6-12-26-15-17-28-18-16-26/h3-5,7-10H,6,11-19H2,1-2H3,(H,24,29)
InChIKeyYBVSELDZMSMODO-UHFFFAOYSA-N
MW414.62 g/mol
LogP2.80
Rot. Bonds9

About 1-[2-(dimethylamino)ethyl]-3-(3-morpholin-4-ylpropyl)-1-(naphthalen-1-ylmethyl)thiourea

1-[2-(dimethylamino)ethyl]-3-(3-morpholin-4-ylpropyl)-1-(naphthalen-1-ylmethyl)thiourea (PubChem CID 20628304) has the molecular formula C23H34N4OS and a molecular weight of 414.62 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-3-(3-morpholin-4-ylpropyl)-1-(naphthalen-1-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-3-(3-morpholin-4-ylpropyl)-1-(naphthalen-1-ylmethyl)thiourea
PubChem CID20628304
Molecular FormulaC23H34N4OS
Molecular Weight414.62 g/mol
Exact Mass414.25
IUPAC Name1-[2-(dimethylamino)ethyl]-3-(3-morpholin-4-ylpropyl)-1-(naphthalen-1-ylmethyl)thiourea
SMILESCN(C)CCN(Cc1cccc2ccccc12)C(=S)NCCCN1CCOCC1
InChIInChI=1S/C23H34N4OS/c1-25(2)13-14-27(19-21-9-5-8-20-7-3-4-10-22(20)21)23(29)24-11-6-12-26-15-17-28-18-16-26/h3-5,7-10H,6,11-19H2,1-2H3,(H,24,29)
InChIKeyYBVSELDZMSMODO-UHFFFAOYSA-N
XLogP2.80
TPSA30.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.62
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-1-methyl-3-(3-morpholin-4-ylpropyl)thiourea
CID 8656769
1-[(2-methylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-(2-phenylethyl)thiourea
CID 3293098
2-chloro-N-(3-morpholin-4-ylpropyl)-N-(naphthalen-1-ylmethyl)benzamide
CID 3818075
N-(2-morpholin-4-ylethyl)-N-(naphthalen-1-ylmethyl)morpholine-4-carboxamide
CID 3807765
1-[(2-methylphenyl)methyl]-3-(2-methylpropyl)-1-(3-morpholin-4-ylpropyl)thiourea
CID 4192966
3-[3-(dimethylamino)propyl]-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 3171132
1-[3-(dimethylamino)propyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)thiourea
CID 3185875
1-[(2-methoxyphenyl)methyl]-3-(2-methylpropyl)-1-(2-morpholin-4-ylethyl)thiourea
CID 4622864
1-[(7-chloro-6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)-3-(3-morpholin-4-ylpropyl)thiourea
CID 3170909
1-[(2-methylphenyl)methyl]-3-(3-methyl-2-propan-2-ylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea
CID 4625166
1-[(4-fluorophenyl)methyl]-3-heptyl-1-(3-morpholin-4-ylpropyl)thiourea
CID 4662917
1-[[4-[(benzylamino)methyl]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-(naphthalen-1-ylmethyl)urea
CID 59826221

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-3-(3-morpholin-4-ylpropyl)-1-(naphthalen-1-ylmethyl)thiourea?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-3-(3-morpholin-4-ylpropyl)-1-(naphthalen-1-ylmethyl)thiourea (CID 20628304) is 1-[2-(dimethylamino)ethyl]-3-(3-morpholin-4-ylpropyl)-1-(naphthalen-1-ylmethyl)thiourea.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-3-(3-morpholin-4-ylpropyl)-1-(naphthalen-1-ylmethyl)thiourea?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-3-(3-morpholin-4-ylpropyl)-1-(naphthalen-1-ylmethyl)thiourea is CN(C)CCN(Cc1cccc2ccccc12)C(=S)NCCCN1CCOCC1.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-3-(3-morpholin-4-ylpropyl)-1-(naphthalen-1-ylmethyl)thiourea?
The InChIKey is YBVSELDZMSMODO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4OS/c1-25(2)13-14-27(19-21-9-5-8-20-7-3-4-10-22(20)21)23(29)24-11-6-12-26-15-17-28-18-16-26/h3-5,7-10H,6,11-19H2,1-2H3,(H,24,29).
What are the key properties of 1-[2-(dimethylamino)ethyl]-3-(3-morpholin-4-ylpropyl)-1-(naphthalen-1-ylmethyl)thiourea?
1-[2-(dimethylamino)ethyl]-3-(3-morpholin-4-ylpropyl)-1-(naphthalen-1-ylmethyl)thiourea has a molecular weight of 414.62 g/mol, XLogP of 2.80, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-3-(3-morpholin-4-ylpropyl)-1-(naphthalen-1-ylmethyl)thiourea is sourced from PubChem (CID 20628304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).