1-[4-(dimethylamino)phenyl]-3-(3-methoxyphenyl)thiourea

C16H19N3OS — CID 976494

IUPAC1-[4-(dimethylamino)phenyl]-3-(3-methoxyphenyl)thiourea
SMILESCOc1cccc(NC(=S)Nc2ccc(N(C)C)cc2)c1
InChIInChI=1S/C16H19N3OS/c1-19(2)14-9-7-12(8-10-14)17-16(21)18-13-5-4-6-15(11-13)20-3/h4-11H,1-3H3,(H2,17,18,21)
InChIKeyCPBOSUWSHBBTOU-UHFFFAOYSA-N
MW301.42 g/mol
LogP3.57
Rot. Bonds4

About 1-[4-(dimethylamino)phenyl]-3-(3-methoxyphenyl)thiourea

1-[4-(dimethylamino)phenyl]-3-(3-methoxyphenyl)thiourea (PubChem CID 976494) has the molecular formula C16H19N3OS and a molecular weight of 301.42 g/mol. Its IUPAC name is 1-[4-(dimethylamino)phenyl]-3-(3-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[4-(dimethylamino)phenyl]-3-(3-methoxyphenyl)thiourea
PubChem CID976494
Molecular FormulaC16H19N3OS
Molecular Weight301.42 g/mol
Exact Mass301.12
IUPAC Name1-[4-(dimethylamino)phenyl]-3-(3-methoxyphenyl)thiourea
SMILESCOc1cccc(NC(=S)Nc2ccc(N(C)C)cc2)c1
InChIInChI=1S/C16H19N3OS/c1-19(2)14-9-7-12(8-10-14)17-16(21)18-13-5-4-6-15(11-13)20-3/h4-11H,1-3H3,(H2,17,18,21)
InChIKeyCPBOSUWSHBBTOU-UHFFFAOYSA-N
XLogP3.57
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(3-methoxyphenyl)-3-(4-methoxyphenyl)thiourea
CID 976451
1-N-[4-(dimethylamino)phenyl]-4-N-(3-methoxyphenyl)benzene-1,4-dicarboxamide
CID 109050069
1-(3-methoxyphenyl)-3-(4-phenoxyphenyl)thiourea
CID 1288991
1-[4-(dimethylamino)phenyl]-3-(3-methylsulfanylphenyl)thiourea
CID 53489024
1-benzyl-1-[[4-(dimethylamino)phenyl]methyl]-3-(3-methoxyphenyl)thiourea
CID 3656615
1-(4-iodo-3-methylphenyl)-3-(3-methoxyphenyl)thiourea
CID 23793872
N-[4-(dimethylamino)phenyl]-3-(3-methoxyanilino)propanamide
CID 109039563
1-(3-methoxyphenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea
CID 53488765
1-(4-bromo-3-chlorophenyl)-3-(3-methoxyphenyl)thiourea
CID 19687608
1-(3-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 976911
ethyl 4-[(3-methoxyphenyl)carbamothioylamino]benzoate
CID 976671
1-(3-iodophenyl)-3-(4-methoxyphenyl)thiourea
CID 139202532

Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)phenyl]-3-(3-methoxyphenyl)thiourea?
The IUPAC name of 1-[4-(dimethylamino)phenyl]-3-(3-methoxyphenyl)thiourea (CID 976494) is 1-[4-(dimethylamino)phenyl]-3-(3-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[4-(dimethylamino)phenyl]-3-(3-methoxyphenyl)thiourea?
The canonical SMILES for 1-[4-(dimethylamino)phenyl]-3-(3-methoxyphenyl)thiourea is COc1cccc(NC(=S)Nc2ccc(N(C)C)cc2)c1.
What is the InChIKey of 1-[4-(dimethylamino)phenyl]-3-(3-methoxyphenyl)thiourea?
The InChIKey is CPBOSUWSHBBTOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS/c1-19(2)14-9-7-12(8-10-14)17-16(21)18-13-5-4-6-15(11-13)20-3/h4-11H,1-3H3,(H2,17,18,21).
What are the key properties of 1-[4-(dimethylamino)phenyl]-3-(3-methoxyphenyl)thiourea?
1-[4-(dimethylamino)phenyl]-3-(3-methoxyphenyl)thiourea has a molecular weight of 301.42 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylamino)phenyl]-3-(3-methoxyphenyl)thiourea is sourced from PubChem (CID 976494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).