1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(2-methylbutan-2-yl)thiourea

C20H23N3S2 — CID 2102998

IUPAC1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(2-methylbutan-2-yl)thiourea
SMILESCCC(C)(C)NC(=S)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1
InChIInChI=1S/C20H23N3S2/c1-5-20(3,4)23-19(24)21-15-9-7-14(8-10-15)18-22-16-11-6-13(2)12-17(16)25-18/h6-12H,5H2,1-4H3,(H2,21,23,24)
InChIKeyDNZUJFYJFARAQY-UHFFFAOYSA-N
MW369.56 g/mol
LogP5.75
Rot. Bonds4

About 1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(2-methylbutan-2-yl)thiourea

1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(2-methylbutan-2-yl)thiourea (PubChem CID 2102998) has the molecular formula C20H23N3S2 and a molecular weight of 369.56 g/mol. Its IUPAC name is 1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(2-methylbutan-2-yl)thiourea.

Molecular Properties

Compound Name1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(2-methylbutan-2-yl)thiourea
PubChem CID2102998
Molecular FormulaC20H23N3S2
Molecular Weight369.56 g/mol
Exact Mass369.13
IUPAC Name1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(2-methylbutan-2-yl)thiourea
SMILESCCC(C)(C)NC(=S)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1
InChIInChI=1S/C20H23N3S2/c1-5-20(3,4)23-19(24)21-15-9-7-14(8-10-15)18-22-16-11-6-13(2)12-17(16)25-18/h6-12H,5H2,1-4H3,(H2,21,23,24)
InChIKeyDNZUJFYJFARAQY-UHFFFAOYSA-N
XLogP5.75
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.56
LogP ≤ 55.75
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-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(2-methylbutan-2-yl)thiourea?
The IUPAC name of 1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(2-methylbutan-2-yl)thiourea (CID 2102998) is 1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(2-methylbutan-2-yl)thiourea.
What is the SMILES notation for 1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(2-methylbutan-2-yl)thiourea?
The canonical SMILES for 1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(2-methylbutan-2-yl)thiourea is CCC(C)(C)NC(=S)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1.
What is the InChIKey of 1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(2-methylbutan-2-yl)thiourea?
The InChIKey is DNZUJFYJFARAQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3S2/c1-5-20(3,4)23-19(24)21-15-9-7-14(8-10-15)18-22-16-11-6-13(2)12-17(16)25-18/h6-12H,5H2,1-4H3,(H2,21,23,24).
What are the key properties of 1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(2-methylbutan-2-yl)thiourea?
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(2-methylbutan-2-yl)thiourea has a molecular weight of 369.56 g/mol, XLogP of 5.75, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(2-methylbutan-2-yl)thiourea is sourced from PubChem (CID 2102998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).