1-[2-(cyclohexen-1-yl)ethyl]-3-(7-methyl-1,3-benzothiazol-2-yl)thiourea

C17H21N3S2 — CID 3005545

IUPAC1-[2-(cyclohexen-1-yl)ethyl]-3-(7-methyl-1,3-benzothiazol-2-yl)thiourea
SMILESCc1cccc2nc(NC(=S)NCCC3=CCCCC3)sc12
InChIInChI=1S/C17H21N3S2/c1-12-6-5-9-14-15(12)22-17(19-14)20-16(21)18-11-10-13-7-3-2-4-8-13/h5-7,9H,2-4,8,10-11H2,1H3,(H2,18,19,20,21)
InChIKeyCHPJTOUOBYETFC-UHFFFAOYSA-N
MW331.51 g/mol
LogP4.78
Rot. Bonds4

About 1-[2-(cyclohexen-1-yl)ethyl]-3-(7-methyl-1,3-benzothiazol-2-yl)thiourea

1-[2-(cyclohexen-1-yl)ethyl]-3-(7-methyl-1,3-benzothiazol-2-yl)thiourea (PubChem CID 3005545) has the molecular formula C17H21N3S2 and a molecular weight of 331.51 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-3-(7-methyl-1,3-benzothiazol-2-yl)thiourea.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethyl]-3-(7-methyl-1,3-benzothiazol-2-yl)thiourea
PubChem CID3005545
Molecular FormulaC17H21N3S2
Molecular Weight331.51 g/mol
Exact Mass331.12
IUPAC Name1-[2-(cyclohexen-1-yl)ethyl]-3-(7-methyl-1,3-benzothiazol-2-yl)thiourea
SMILESCc1cccc2nc(NC(=S)NCCC3=CCCCC3)sc12
InChIInChI=1S/C17H21N3S2/c1-12-6-5-9-14-15(12)22-17(19-14)20-16(21)18-11-10-13-7-3-2-4-8-13/h5-7,9H,2-4,8,10-11H2,1H3,(H2,18,19,20,21)
InChIKeyCHPJTOUOBYETFC-UHFFFAOYSA-N
XLogP4.78
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.51
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-(7-methyl-1,3-benzothiazol-2-yl)thiourea?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-(7-methyl-1,3-benzothiazol-2-yl)thiourea (CID 3005545) is 1-[2-(cyclohexen-1-yl)ethyl]-3-(7-methyl-1,3-benzothiazol-2-yl)thiourea.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-3-(7-methyl-1,3-benzothiazol-2-yl)thiourea?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-3-(7-methyl-1,3-benzothiazol-2-yl)thiourea is Cc1cccc2nc(NC(=S)NCCC3=CCCCC3)sc12.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-3-(7-methyl-1,3-benzothiazol-2-yl)thiourea?
The InChIKey is CHPJTOUOBYETFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3S2/c1-12-6-5-9-14-15(12)22-17(19-14)20-16(21)18-11-10-13-7-3-2-4-8-13/h5-7,9H,2-4,8,10-11H2,1H3,(H2,18,19,20,21).
What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-3-(7-methyl-1,3-benzothiazol-2-yl)thiourea?
1-[2-(cyclohexen-1-yl)ethyl]-3-(7-methyl-1,3-benzothiazol-2-yl)thiourea has a molecular weight of 331.51 g/mol, XLogP of 4.78, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclohexen-1-yl)ethyl]-3-(7-methyl-1,3-benzothiazol-2-yl)thiourea is sourced from PubChem (CID 3005545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).