1-(2-ethyl-1,3-benzothiazol-6-yl)-3-[(2R)-4-phenylbutan-2-yl]thiourea

C20H23N3S2 — CID 100566959

IUPAC1-(2-ethyl-1,3-benzothiazol-6-yl)-3-[(2R)-4-phenylbutan-2-yl]thiourea
SMILESCCc1nc2ccc(NC(=S)N[C@H](C)CCc3ccccc3)cc2s1
InChIInChI=1S/C20H23N3S2/c1-3-19-23-17-12-11-16(13-18(17)25-19)22-20(24)21-14(2)9-10-15-7-5-4-6-8-15/h4-8,11-14H,3,9-10H2,1-2H3,(H2,21,22,24)/t14-/m1/s1
InChIKeyZGPBUFGRZGDMPN-CQSZACIVSA-N
MW369.56 g/mol
LogP5.17
Rot. Bonds6

About 1-(2-ethyl-1,3-benzothiazol-6-yl)-3-[(2R)-4-phenylbutan-2-yl]thiourea

1-(2-ethyl-1,3-benzothiazol-6-yl)-3-[(2R)-4-phenylbutan-2-yl]thiourea (PubChem CID 100566959) has the molecular formula C20H23N3S2 and a molecular weight of 369.56 g/mol. Its IUPAC name is 1-(2-ethyl-1,3-benzothiazol-6-yl)-3-[(2R)-4-phenylbutan-2-yl]thiourea.

Molecular Properties

Compound Name1-(2-ethyl-1,3-benzothiazol-6-yl)-3-[(2R)-4-phenylbutan-2-yl]thiourea
PubChem CID100566959
Molecular FormulaC20H23N3S2
Molecular Weight369.56 g/mol
Exact Mass369.13
IUPAC Name1-(2-ethyl-1,3-benzothiazol-6-yl)-3-[(2R)-4-phenylbutan-2-yl]thiourea
SMILESCCc1nc2ccc(NC(=S)N[C@H](C)CCc3ccccc3)cc2s1
InChIInChI=1S/C20H23N3S2/c1-3-19-23-17-12-11-16(13-18(17)25-19)22-20(24)21-14(2)9-10-15-7-5-4-6-8-15/h4-8,11-14H,3,9-10H2,1-2H3,(H2,21,22,24)/t14-/m1/s1
InChIKeyZGPBUFGRZGDMPN-CQSZACIVSA-N
XLogP5.17
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.56
LogP ≤ 55.17
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-(2-ethyl-1,3-benzothiazol-6-yl)-3-[(1S)-1-phenylethyl]thiourea
CID 100566727
1-(2-ethyl-1,3-benzothiazol-6-yl)-3-(1-methoxypropan-2-yl)thiourea
CID 133203198
1-[(1S)-1-(4-chlorophenyl)ethyl]-3-(2-ethyl-1,3-benzothiazol-6-yl)thiourea
CID 100567041
(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-[(4-chlorophenyl)methyl]-3-(2-ethyl-1,3-benzothiazol-6-yl)thiourea
CID 100566690
methyl 5-[[(2R)-4-phenylbutan-2-yl]carbamothioylamino]-1-benzothiophene-2-carboxylate
CID 100568233
1-(4-methoxyphenyl)-3-(4-phenylbutan-2-yl)thiourea
CID 19651816
1-(3,4-dimethoxyphenyl)-3-(4-phenylbutan-2-yl)thiourea
CID 19651838
1-(3,5-dichlorophenyl)-3-(4-phenylbutan-2-yl)thiourea
CID 19651830
1-[4-(cyanomethyl)phenyl]-3-[(2R)-4-phenylbutan-2-yl]thiourea
CID 100661906
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2S)-4-phenylbutan-2-yl]thiourea
CID 92534616

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-1,3-benzothiazol-6-yl)-3-[(2R)-4-phenylbutan-2-yl]thiourea?
The IUPAC name of 1-(2-ethyl-1,3-benzothiazol-6-yl)-3-[(2R)-4-phenylbutan-2-yl]thiourea (CID 100566959) is 1-(2-ethyl-1,3-benzothiazol-6-yl)-3-[(2R)-4-phenylbutan-2-yl]thiourea.
What is the SMILES notation for 1-(2-ethyl-1,3-benzothiazol-6-yl)-3-[(2R)-4-phenylbutan-2-yl]thiourea?
The canonical SMILES for 1-(2-ethyl-1,3-benzothiazol-6-yl)-3-[(2R)-4-phenylbutan-2-yl]thiourea is CCc1nc2ccc(NC(=S)N[C@H](C)CCc3ccccc3)cc2s1.
What is the InChIKey of 1-(2-ethyl-1,3-benzothiazol-6-yl)-3-[(2R)-4-phenylbutan-2-yl]thiourea?
The InChIKey is ZGPBUFGRZGDMPN-CQSZACIVSA-N. The full InChI is InChI=1S/C20H23N3S2/c1-3-19-23-17-12-11-16(13-18(17)25-19)22-20(24)21-14(2)9-10-15-7-5-4-6-8-15/h4-8,11-14H,3,9-10H2,1-2H3,(H2,21,22,24)/t14-/m1/s1.
What are the key properties of 1-(2-ethyl-1,3-benzothiazol-6-yl)-3-[(2R)-4-phenylbutan-2-yl]thiourea?
1-(2-ethyl-1,3-benzothiazol-6-yl)-3-[(2R)-4-phenylbutan-2-yl]thiourea has a molecular weight of 369.56 g/mol, XLogP of 5.17, 6 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-[(2R)-4-phenylbutan-2-yl]thiourea is sourced from PubChem (CID 100566959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).