1-(furan-2-ylmethyl)-3-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]thiourea

C14H17N3OS2 — CID 971119

IUPAC1-(furan-2-ylmethyl)-3-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]thiourea
SMILESC[C@@H]1CCc2nc(NC(=S)NCc3ccco3)sc2C1
InChIInChI=1S/C14H17N3OS2/c1-9-4-5-11-12(7-9)20-14(16-11)17-13(19)15-8-10-3-2-6-18-10/h2-3,6,9H,4-5,7-8H2,1H3,(H2,15,16,17,19)/t9-/m1/s1
InChIKeyYQPITZTYKRJKLN-SECBINFHSA-N
MW307.44 g/mol
LogP3.35
Rot. Bonds3

About 1-(furan-2-ylmethyl)-3-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]thiourea

1-(furan-2-ylmethyl)-3-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]thiourea (PubChem CID 971119) has the molecular formula C14H17N3OS2 and a molecular weight of 307.44 g/mol. Its IUPAC name is 1-(furan-2-ylmethyl)-3-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]thiourea.

Molecular Properties

Compound Name1-(furan-2-ylmethyl)-3-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]thiourea
PubChem CID971119
Molecular FormulaC14H17N3OS2
Molecular Weight307.44 g/mol
Exact Mass307.08
IUPAC Name1-(furan-2-ylmethyl)-3-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]thiourea
SMILESC[C@@H]1CCc2nc(NC(=S)NCc3ccco3)sc2C1
InChIInChI=1S/C14H17N3OS2/c1-9-4-5-11-12(7-9)20-14(16-11)17-13(19)15-8-10-3-2-6-18-10/h2-3,6,9H,4-5,7-8H2,1H3,(H2,15,16,17,19)/t9-/m1/s1
InChIKeyYQPITZTYKRJKLN-SECBINFHSA-N
XLogP3.35
TPSA50.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(furan-2-ylmethyl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiourea
CID 19676492
N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]furan-2-carboxamide
CID 976760
1-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-naphthalen-1-ylthiourea
CID 19676566
1-(2-methylphenyl)-3-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiourea
CID 19676524
1-(3-acetylphenyl)-3-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiourea
CID 19676564
3-(benzylcarbamoylamino)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
CID 24586311
N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 5132842
N,6-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
CID 62943290
5-bromo-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]furan-2-carboxamide
CID 42280055
(5S)-N-(furan-2-ylmethyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 9034359
N-[5-[2-(furan-2-ylmethylamino)-2-oxoethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]cyclopropanecarboxamide
CID 90525745
4-tert-butyl-N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
CID 739433

Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-ylmethyl)-3-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]thiourea?
The IUPAC name of 1-(furan-2-ylmethyl)-3-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]thiourea (CID 971119) is 1-(furan-2-ylmethyl)-3-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]thiourea.
What is the SMILES notation for 1-(furan-2-ylmethyl)-3-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]thiourea?
The canonical SMILES for 1-(furan-2-ylmethyl)-3-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]thiourea is C[C@@H]1CCc2nc(NC(=S)NCc3ccco3)sc2C1.
What is the InChIKey of 1-(furan-2-ylmethyl)-3-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]thiourea?
The InChIKey is YQPITZTYKRJKLN-SECBINFHSA-N. The full InChI is InChI=1S/C14H17N3OS2/c1-9-4-5-11-12(7-9)20-14(16-11)17-13(19)15-8-10-3-2-6-18-10/h2-3,6,9H,4-5,7-8H2,1H3,(H2,15,16,17,19)/t9-/m1/s1.
What are the key properties of 1-(furan-2-ylmethyl)-3-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]thiourea?
1-(furan-2-ylmethyl)-3-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]thiourea has a molecular weight of 307.44 g/mol, XLogP of 3.35, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-ylmethyl)-3-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]thiourea is sourced from PubChem (CID 971119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).