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

C16H19N3S2 — CID 53489024

IUPAC1-[4-(dimethylamino)phenyl]-3-(3-methylsulfanylphenyl)thiourea
SMILESCSc1cccc(NC(=S)Nc2ccc(N(C)C)cc2)c1
InChIInChI=1S/C16H19N3S2/c1-19(2)14-9-7-12(8-10-14)17-16(20)18-13-5-4-6-15(11-13)21-3/h4-11H,1-3H3,(H2,17,18,20)
InChIKeyCDVKDZXHGGXXAA-UHFFFAOYSA-N
MW317.48 g/mol
LogP4.28
Rot. Bonds4

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

1-[4-(dimethylamino)phenyl]-3-(3-methylsulfanylphenyl)thiourea (PubChem CID 53489024) has the molecular formula C16H19N3S2 and a molecular weight of 317.48 g/mol. Its IUPAC name is 1-[4-(dimethylamino)phenyl]-3-(3-methylsulfanylphenyl)thiourea.

Molecular Properties

Compound Name1-[4-(dimethylamino)phenyl]-3-(3-methylsulfanylphenyl)thiourea
PubChem CID53489024
Molecular FormulaC16H19N3S2
Molecular Weight317.48 g/mol
Exact Mass317.10
IUPAC Name1-[4-(dimethylamino)phenyl]-3-(3-methylsulfanylphenyl)thiourea
SMILESCSc1cccc(NC(=S)Nc2ccc(N(C)C)cc2)c1
InChIInChI=1S/C16H19N3S2/c1-19(2)14-9-7-12(8-10-14)17-16(20)18-13-5-4-6-15(11-13)21-3/h4-11H,1-3H3,(H2,17,18,20)
InChIKeyCDVKDZXHGGXXAA-UHFFFAOYSA-N
XLogP4.28
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.48
LogP ≤ 54.28
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-(3,4-dichlorophenyl)-3-(3-methylsulfanylphenyl)thiourea
CID 2439903
1-(3,5-difluorophenyl)-3-(3-methylsulfanylphenyl)thiourea
CID 53488867
1-[4-(dimethylamino)phenyl]-3-(3-methoxyphenyl)thiourea
CID 976494
1-(4-fluoro-3-methylphenyl)-3-(3-methylsulfanylphenyl)thiourea
CID 53488597
1-(3-acetylphenyl)-3-(3-methylsulfanylphenyl)thiourea
CID 53489029
1-(3-fluoro-2-methylphenyl)-3-(3-methylsulfanylphenyl)thiourea
CID 53364887
dimethyl 5-[(3-methylsulfanylphenyl)carbamothioylamino]benzene-1,3-dicarboxylate
CID 53489039
1-(3-methylsulfanylphenyl)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea
CID 53489084
1-[4-(dimethylamino)phenyl]-3-(3-fluoro-2-methylphenyl)thiourea
CID 53488520
1-cyclopentyl-3-(3-methylsulfanylphenyl)thiourea
CID 116507255
1-(4-bromo-2-fluorophenyl)-3-(3-methylsulfanylphenyl)thiourea
CID 53489060
1-acridin-3-yl-3-[4-(dimethylamino)phenyl]thiourea
CID 126197076

Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)phenyl]-3-(3-methylsulfanylphenyl)thiourea?
The IUPAC name of 1-[4-(dimethylamino)phenyl]-3-(3-methylsulfanylphenyl)thiourea (CID 53489024) is 1-[4-(dimethylamino)phenyl]-3-(3-methylsulfanylphenyl)thiourea.
What is the SMILES notation for 1-[4-(dimethylamino)phenyl]-3-(3-methylsulfanylphenyl)thiourea?
The canonical SMILES for 1-[4-(dimethylamino)phenyl]-3-(3-methylsulfanylphenyl)thiourea is CSc1cccc(NC(=S)Nc2ccc(N(C)C)cc2)c1.
What is the InChIKey of 1-[4-(dimethylamino)phenyl]-3-(3-methylsulfanylphenyl)thiourea?
The InChIKey is CDVKDZXHGGXXAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3S2/c1-19(2)14-9-7-12(8-10-14)17-16(20)18-13-5-4-6-15(11-13)21-3/h4-11H,1-3H3,(H2,17,18,20).
What are the key properties of 1-[4-(dimethylamino)phenyl]-3-(3-methylsulfanylphenyl)thiourea?
1-[4-(dimethylamino)phenyl]-3-(3-methylsulfanylphenyl)thiourea has a molecular weight of 317.48 g/mol, XLogP of 4.28, 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-methylsulfanylphenyl)thiourea is sourced from PubChem (CID 53489024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).