1-[3-(dimethylamino)propyl]-3-[(R)-(4-methoxyphenyl)-phenylmethyl]thiourea

C20H27N3OS — CID 9216300

IUPAC1-[3-(dimethylamino)propyl]-3-[(R)-(4-methoxyphenyl)-phenylmethyl]thiourea
SMILESCOc1ccc([C@H](NC(=S)NCCCN(C)C)c2ccccc2)cc1
InChIInChI=1S/C20H27N3OS/c1-23(2)15-7-14-21-20(25)22-19(16-8-5-4-6-9-16)17-10-12-18(24-3)13-11-17/h4-6,8-13,19H,7,14-15H2,1-3H3,(H2,21,22,25)/t19-/m1/s1
InChIKeyFDGZHQBOAWGPSK-LJQANCHMSA-N
MW357.52 g/mol
LogP3.20
Rot. Bonds8

About 1-[3-(dimethylamino)propyl]-3-[(R)-(4-methoxyphenyl)-phenylmethyl]thiourea

1-[3-(dimethylamino)propyl]-3-[(R)-(4-methoxyphenyl)-phenylmethyl]thiourea (PubChem CID 9216300) has the molecular formula C20H27N3OS and a molecular weight of 357.52 g/mol. Its IUPAC name is 1-[3-(dimethylamino)propyl]-3-[(R)-(4-methoxyphenyl)-phenylmethyl]thiourea.

Molecular Properties

Compound Name1-[3-(dimethylamino)propyl]-3-[(R)-(4-methoxyphenyl)-phenylmethyl]thiourea
PubChem CID9216300
Molecular FormulaC20H27N3OS
Molecular Weight357.52 g/mol
Exact Mass357.19
IUPAC Name1-[3-(dimethylamino)propyl]-3-[(R)-(4-methoxyphenyl)-phenylmethyl]thiourea
SMILESCOc1ccc([C@H](NC(=S)NCCCN(C)C)c2ccccc2)cc1
InChIInChI=1S/C20H27N3OS/c1-23(2)15-7-14-21-20(25)22-19(16-8-5-4-6-9-16)17-10-12-18(24-3)13-11-17/h4-6,8-13,19H,7,14-15H2,1-3H3,(H2,21,22,25)/t19-/m1/s1
InChIKeyFDGZHQBOAWGPSK-LJQANCHMSA-N
XLogP3.20
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.52
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-ethyl-3-[(4-methoxyphenyl)-phenylmethyl]thiourea
CID 2900428
1-[(R)-(4-methoxyphenyl)-phenylmethyl]-3-(3-morpholin-4-ylpropyl)thiourea
CID 9216219
1-benzhydryl-3-[(4-methoxyphenyl)methyl]thiourea
CID 8618623
1-[(S)-(4-methoxyphenyl)-phenylmethyl]-3-(2-methylprop-2-enyl)thiourea
CID 9216061
1-(2-methoxyethyl)-3-[(R)-(4-methylphenyl)-phenylmethyl]thiourea
CID 8696634
1-[3-(dimethylamino)propyl]-3-[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]thiourea
CID 9096426
1-benzhydryl-3-[3-[5-[3-(benzhydrylcarbamothioylamino)propylamino]pentylamino]propyl]thiourea;dihydrochloride
CID 127049225
1-[2-(dimethylamino)ethyl]-3-[(1R)-1-phenylethyl]thiourea
CID 8656313
1-(2,5-dimethylphenyl)-3-[(R)-(4-methoxyphenyl)-phenylmethyl]thiourea
CID 9216135
1-(2-hydroxyethyl)-3-[1-(4-methoxyphenyl)ethyl]thiourea
CID 12622951
1-benzhydryl-3-[2-(2-methoxy-5-methylphenyl)ethyl]thiourea
CID 91394537
1-[3-(dimethylamino)propyl]-3-(2-phenylsulfanylethyl)thiourea
CID 9284072

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)propyl]-3-[(R)-(4-methoxyphenyl)-phenylmethyl]thiourea?
The IUPAC name of 1-[3-(dimethylamino)propyl]-3-[(R)-(4-methoxyphenyl)-phenylmethyl]thiourea (CID 9216300) is 1-[3-(dimethylamino)propyl]-3-[(R)-(4-methoxyphenyl)-phenylmethyl]thiourea.
What is the SMILES notation for 1-[3-(dimethylamino)propyl]-3-[(R)-(4-methoxyphenyl)-phenylmethyl]thiourea?
The canonical SMILES for 1-[3-(dimethylamino)propyl]-3-[(R)-(4-methoxyphenyl)-phenylmethyl]thiourea is COc1ccc([C@H](NC(=S)NCCCN(C)C)c2ccccc2)cc1.
What is the InChIKey of 1-[3-(dimethylamino)propyl]-3-[(R)-(4-methoxyphenyl)-phenylmethyl]thiourea?
The InChIKey is FDGZHQBOAWGPSK-LJQANCHMSA-N. The full InChI is InChI=1S/C20H27N3OS/c1-23(2)15-7-14-21-20(25)22-19(16-8-5-4-6-9-16)17-10-12-18(24-3)13-11-17/h4-6,8-13,19H,7,14-15H2,1-3H3,(H2,21,22,25)/t19-/m1/s1.
What are the key properties of 1-[3-(dimethylamino)propyl]-3-[(R)-(4-methoxyphenyl)-phenylmethyl]thiourea?
1-[3-(dimethylamino)propyl]-3-[(R)-(4-methoxyphenyl)-phenylmethyl]thiourea has a molecular weight of 357.52 g/mol, XLogP of 3.20, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)propyl]-3-[(R)-(4-methoxyphenyl)-phenylmethyl]thiourea is sourced from PubChem (CID 9216300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).