1-(2-ethyl-1,3-benzothiazol-6-yl)-3-[(1S)-1-phenylethyl]thiourea

C18H19N3S2 — CID 100566727

IUPAC1-(2-ethyl-1,3-benzothiazol-6-yl)-3-[(1S)-1-phenylethyl]thiourea
SMILESCCc1nc2ccc(NC(=S)N[C@@H](C)c3ccccc3)cc2s1
InChIInChI=1S/C18H19N3S2/c1-3-17-21-15-10-9-14(11-16(15)23-17)20-18(22)19-12(2)13-7-5-4-6-8-13/h4-12H,3H2,1-2H3,(H2,19,20,22)/t12-/m0/s1
InChIKeyGSUZSMGSATVEQD-LBPRGKRZSA-N
MW341.51 g/mol
LogP4.91
Rot. Bonds4

About 1-(2-ethyl-1,3-benzothiazol-6-yl)-3-[(1S)-1-phenylethyl]thiourea

1-(2-ethyl-1,3-benzothiazol-6-yl)-3-[(1S)-1-phenylethyl]thiourea (PubChem CID 100566727) has the molecular formula C18H19N3S2 and a molecular weight of 341.51 g/mol. Its IUPAC name is 1-(2-ethyl-1,3-benzothiazol-6-yl)-3-[(1S)-1-phenylethyl]thiourea.

Molecular Properties

Compound Name1-(2-ethyl-1,3-benzothiazol-6-yl)-3-[(1S)-1-phenylethyl]thiourea
PubChem CID100566727
Molecular FormulaC18H19N3S2
Molecular Weight341.51 g/mol
Exact Mass341.10
IUPAC Name1-(2-ethyl-1,3-benzothiazol-6-yl)-3-[(1S)-1-phenylethyl]thiourea
SMILESCCc1nc2ccc(NC(=S)N[C@@H](C)c3ccccc3)cc2s1
InChIInChI=1S/C18H19N3S2/c1-3-17-21-15-10-9-14(11-16(15)23-17)20-18(22)19-12(2)13-7-5-4-6-8-13/h4-12H,3H2,1-2H3,(H2,19,20,22)/t12-/m0/s1
InChIKeyGSUZSMGSATVEQD-LBPRGKRZSA-N
XLogP4.91
TPSA36.95 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 ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(1S)-1-(4-chlorophenyl)ethyl]-3-(2-ethyl-1,3-benzothiazol-6-yl)thiourea
CID 100567041
1-(2-ethyl-1,3-benzothiazol-6-yl)-3-[(2R)-4-phenylbutan-2-yl]thiourea
CID 100566959
1-(2-ethyl-1,3-benzothiazol-6-yl)-3-(1-methoxypropan-2-yl)thiourea
CID 133203198
(3S)-3-(3-chlorophenyl)-3-[(2-ethyl-1,3-benzothiazol-6-yl)carbamothioylamino]propanoic acid
CID 100572027
(3R)-3-(3-chlorophenyl)-3-[(2-ethyl-1,3-benzothiazol-6-yl)carbamothioylamino]propanoic acid
CID 100572032
1-[(1R)-1-phenylethyl]-3-[4-[[(1R)-1-phenylethyl]carbamothioylamino]phenyl]thiourea
CID 27527330
1-[(4-chlorophenyl)methyl]-3-(2-ethyl-1,3-benzothiazol-6-yl)thiourea
CID 100566690
N-(2-ethyl-1,3-benzothiazol-6-yl)-2-(trifluoromethyl)benzamide
CID 30152626
1-chloro-3-[(2-ethyl-1,3-benzothiazol-6-yl)amino]propan-2-ol
CID 168638641
1,3-bis[(1R)-1-phenylethyl]thiourea
CID 11818469
1-(3-methoxyphenyl)-3-[(1R)-1-phenylethyl]thiourea
CID 8619758
methyl 5-ethyl-2-(1-phenylethylcarbamothioylamino)thiophene-3-carboxylate
CID 17298672

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-1,3-benzothiazol-6-yl)-3-[(1S)-1-phenylethyl]thiourea?
The IUPAC name of 1-(2-ethyl-1,3-benzothiazol-6-yl)-3-[(1S)-1-phenylethyl]thiourea (CID 100566727) is 1-(2-ethyl-1,3-benzothiazol-6-yl)-3-[(1S)-1-phenylethyl]thiourea.
What is the SMILES notation for 1-(2-ethyl-1,3-benzothiazol-6-yl)-3-[(1S)-1-phenylethyl]thiourea?
The canonical SMILES for 1-(2-ethyl-1,3-benzothiazol-6-yl)-3-[(1S)-1-phenylethyl]thiourea is CCc1nc2ccc(NC(=S)N[C@@H](C)c3ccccc3)cc2s1.
What is the InChIKey of 1-(2-ethyl-1,3-benzothiazol-6-yl)-3-[(1S)-1-phenylethyl]thiourea?
The InChIKey is GSUZSMGSATVEQD-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H19N3S2/c1-3-17-21-15-10-9-14(11-16(15)23-17)20-18(22)19-12(2)13-7-5-4-6-8-13/h4-12H,3H2,1-2H3,(H2,19,20,22)/t12-/m0/s1.
What are the key properties of 1-(2-ethyl-1,3-benzothiazol-6-yl)-3-[(1S)-1-phenylethyl]thiourea?
1-(2-ethyl-1,3-benzothiazol-6-yl)-3-[(1S)-1-phenylethyl]thiourea has a molecular weight of 341.51 g/mol, XLogP of 4.91, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethyl-1,3-benzothiazol-6-yl)-3-[(1S)-1-phenylethyl]thiourea is sourced from PubChem (CID 100566727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).