1-(1-benzothiophen-3-ylmethyl)-3-[4-(dimethylamino)phenyl]thiourea

C18H19N3S2 — CID 2826135

IUPAC1-(1-benzothiophen-3-ylmethyl)-3-[4-(dimethylamino)phenyl]thiourea
SMILESCN(C)c1ccc(NC(=S)NCc2csc3ccccc23)cc1
InChIInChI=1S/C18H19N3S2/c1-21(2)15-9-7-14(8-10-15)20-18(22)19-11-13-12-23-17-6-4-3-5-16(13)17/h3-10,12H,11H2,1-2H3,(H2,19,20,22)
InChIKeyUUWFNRKOSQFQGM-UHFFFAOYSA-N
MW341.51 g/mol
LogP4.45
Rot. Bonds4

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

1-(1-benzothiophen-3-ylmethyl)-3-[4-(dimethylamino)phenyl]thiourea (PubChem CID 2826135) has the molecular formula C18H19N3S2 and a molecular weight of 341.51 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-ylmethyl)-3-[4-(dimethylamino)phenyl]thiourea.

Molecular Properties

Compound Name1-(1-benzothiophen-3-ylmethyl)-3-[4-(dimethylamino)phenyl]thiourea
PubChem CID2826135
Molecular FormulaC18H19N3S2
Molecular Weight341.51 g/mol
Exact Mass341.10
IUPAC Name1-(1-benzothiophen-3-ylmethyl)-3-[4-(dimethylamino)phenyl]thiourea
SMILESCN(C)c1ccc(NC(=S)NCc2csc3ccccc23)cc1
InChIInChI=1S/C18H19N3S2/c1-21(2)15-9-7-14(8-10-15)20-18(22)19-11-13-12-23-17-6-4-3-5-16(13)17/h3-10,12H,11H2,1-2H3,(H2,19,20,22)
InChIKeyUUWFNRKOSQFQGM-UHFFFAOYSA-N
XLogP4.45
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.51
LogP ≤ 54.45
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

N-(1-benzothiophen-3-yl)-N'-[4-(dimethylamino)phenyl]urea
CID 2813498
N-benzyl-N'-(2,4-dimethylphenyl)-N-(thien-2-ylmethyl)thiourea
CID 4246039
N-benzyl-N'-(2-methylphenyl)-N-(thien-2-ylmethyl)thiourea
CID 16193217
N-1-naphthyl-N'-(2-thienylmethyl)thiourea
CID 970583
N-[2-(dimethylamino)ethyl]-N'-(2-ethylphenyl)-N-(thien-2-ylmethyl)thiourea
CID 4600984
1-(2,3-Dimethylphenyl)-3-(thiophen-2-ylmethyl)thiourea
CID 800183
1-(4-Methylphenyl)-3-(thiophen-2-ylmethyl)thiourea
CID 805644
1-(3-Methylphenyl)-3-(thiophen-2-ylmethyl)thiourea
CID 2177724
1-(4-Butylphenyl)-3-(thiophen-2-ylmethyl)thiourea
CID 2192957
1-(3,5-Dimethylphenyl)-3-(thiophen-2-ylmethyl)thiourea
CID 2917557
N-(4-sec-butylphenyl)-N'-(2-thienylmethyl)thiourea
CID 2954698
N-cyclohexyl-N'-(2-methylphenyl)-N-(thien-2-ylmethyl)thiourea
CID 4348885

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-3-ylmethyl)-3-[4-(dimethylamino)phenyl]thiourea?
The IUPAC name of 1-(1-benzothiophen-3-ylmethyl)-3-[4-(dimethylamino)phenyl]thiourea (CID 2826135) is 1-(1-benzothiophen-3-ylmethyl)-3-[4-(dimethylamino)phenyl]thiourea.
What is the SMILES notation for 1-(1-benzothiophen-3-ylmethyl)-3-[4-(dimethylamino)phenyl]thiourea?
The canonical SMILES for 1-(1-benzothiophen-3-ylmethyl)-3-[4-(dimethylamino)phenyl]thiourea is CN(C)c1ccc(NC(=S)NCc2csc3ccccc23)cc1.
What is the InChIKey of 1-(1-benzothiophen-3-ylmethyl)-3-[4-(dimethylamino)phenyl]thiourea?
The InChIKey is UUWFNRKOSQFQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3S2/c1-21(2)15-9-7-14(8-10-15)20-18(22)19-11-13-12-23-17-6-4-3-5-16(13)17/h3-10,12H,11H2,1-2H3,(H2,19,20,22).
What are the key properties of 1-(1-benzothiophen-3-ylmethyl)-3-[4-(dimethylamino)phenyl]thiourea?
1-(1-benzothiophen-3-ylmethyl)-3-[4-(dimethylamino)phenyl]thiourea has a molecular weight of 341.51 g/mol, XLogP of 4.45, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-3-ylmethyl)-3-[4-(dimethylamino)phenyl]thiourea is sourced from PubChem (CID 2826135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).