1-(4-methyl-1,3-benzothiazol-2-yl)-3-[(1S)-1-naphthalen-1-ylethyl]thiourea

C21H19N3S2 — CID 3003557

IUPAC1-(4-methyl-1,3-benzothiazol-2-yl)-3-[(1S)-1-naphthalen-1-ylethyl]thiourea
SMILESCc1cccc2sc(NC(=S)N[C@@H](C)c3cccc4ccccc34)nc12
InChIInChI=1S/C21H19N3S2/c1-13-7-5-12-18-19(13)23-21(26-18)24-20(25)22-14(2)16-11-6-9-15-8-3-4-10-17(15)16/h3-12,14H,1-2H3,(H2,22,23,24,25)/t14-/m0/s1
InChIKeyRNZXVTQXFACCIH-AWEZNQCLSA-N
MW377.54 g/mol
LogP5.81
Rot. Bonds3

About 1-(4-methyl-1,3-benzothiazol-2-yl)-3-[(1S)-1-naphthalen-1-ylethyl]thiourea

1-(4-methyl-1,3-benzothiazol-2-yl)-3-[(1S)-1-naphthalen-1-ylethyl]thiourea (PubChem CID 3003557) has the molecular formula C21H19N3S2 and a molecular weight of 377.54 g/mol. Its IUPAC name is 1-(4-methyl-1,3-benzothiazol-2-yl)-3-[(1S)-1-naphthalen-1-ylethyl]thiourea.

Molecular Properties

Compound Name1-(4-methyl-1,3-benzothiazol-2-yl)-3-[(1S)-1-naphthalen-1-ylethyl]thiourea
PubChem CID3003557
Molecular FormulaC21H19N3S2
Molecular Weight377.54 g/mol
Exact Mass377.10
IUPAC Name1-(4-methyl-1,3-benzothiazol-2-yl)-3-[(1S)-1-naphthalen-1-ylethyl]thiourea
SMILESCc1cccc2sc(NC(=S)N[C@@H](C)c3cccc4ccccc34)nc12
InChIInChI=1S/C21H19N3S2/c1-13-7-5-12-18-19(13)23-21(26-18)24-20(25)22-14(2)16-11-6-9-15-8-3-4-10-17(15)16/h3-12,14H,1-2H3,(H2,22,23,24,25)/t14-/m0/s1
InChIKeyRNZXVTQXFACCIH-AWEZNQCLSA-N
XLogP5.81
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.54
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-1,3-benzothiazol-2-yl)-3-[(1S)-1-naphthalen-1-ylethyl]thiourea?
The IUPAC name of 1-(4-methyl-1,3-benzothiazol-2-yl)-3-[(1S)-1-naphthalen-1-ylethyl]thiourea (CID 3003557) is 1-(4-methyl-1,3-benzothiazol-2-yl)-3-[(1S)-1-naphthalen-1-ylethyl]thiourea.
What is the SMILES notation for 1-(4-methyl-1,3-benzothiazol-2-yl)-3-[(1S)-1-naphthalen-1-ylethyl]thiourea?
The canonical SMILES for 1-(4-methyl-1,3-benzothiazol-2-yl)-3-[(1S)-1-naphthalen-1-ylethyl]thiourea is Cc1cccc2sc(NC(=S)N[C@@H](C)c3cccc4ccccc34)nc12.
What is the InChIKey of 1-(4-methyl-1,3-benzothiazol-2-yl)-3-[(1S)-1-naphthalen-1-ylethyl]thiourea?
The InChIKey is RNZXVTQXFACCIH-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H19N3S2/c1-13-7-5-12-18-19(13)23-21(26-18)24-20(25)22-14(2)16-11-6-9-15-8-3-4-10-17(15)16/h3-12,14H,1-2H3,(H2,22,23,24,25)/t14-/m0/s1.
What are the key properties of 1-(4-methyl-1,3-benzothiazol-2-yl)-3-[(1S)-1-naphthalen-1-ylethyl]thiourea?
1-(4-methyl-1,3-benzothiazol-2-yl)-3-[(1S)-1-naphthalen-1-ylethyl]thiourea has a molecular weight of 377.54 g/mol, XLogP of 5.81, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-1,3-benzothiazol-2-yl)-3-[(1S)-1-naphthalen-1-ylethyl]thiourea is sourced from PubChem (CID 3003557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).