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

C13H15N3OS2 — CID 19676492

IUPAC1-(furan-2-ylmethyl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiourea
SMILESS=C(NCc1ccco1)Nc1nc2c(s1)CCCC2
InChIInChI=1S/C13H15N3OS2/c18-12(14-8-9-4-3-7-17-9)16-13-15-10-5-1-2-6-11(10)19-13/h3-4,7H,1-2,5-6,8H2,(H2,14,15,16,18)
InChIKeyXCMHXHNZTRAIPK-UHFFFAOYSA-N
MW293.42 g/mol
LogP3.10
Rot. Bonds3

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

1-(furan-2-ylmethyl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiourea (PubChem CID 19676492) has the molecular formula C13H15N3OS2 and a molecular weight of 293.42 g/mol. Its IUPAC name is 1-(furan-2-ylmethyl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiourea.

Molecular Properties

Compound Name1-(furan-2-ylmethyl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiourea
PubChem CID19676492
Molecular FormulaC13H15N3OS2
Molecular Weight293.42 g/mol
Exact Mass293.07
IUPAC Name1-(furan-2-ylmethyl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiourea
SMILESS=C(NCc1ccco1)Nc1nc2c(s1)CCCC2
InChIInChI=1S/C13H15N3OS2/c18-12(14-8-9-4-3-7-17-9)16-13-15-10-5-1-2-6-11(10)19-13/h3-4,7H,1-2,5-6,8H2,(H2,14,15,16,18)
InChIKeyXCMHXHNZTRAIPK-UHFFFAOYSA-N
XLogP3.10
TPSA50.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.42
LogP ≤ 53.10
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-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]thiourea
CID 971119
N-[2-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-ylamino)-2-oxoethyl]-N-methylfuran-2-carboxamide
CID 47070902
1-(4-butylphenyl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiourea
CID 19676441
N-[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylamino)-2-oxoethyl]-N-methylfuran-2-carboxamide
CID 33041075
4-[furan-2-ylmethyl(methyl)sulfamoyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 16831206
1-[(4-methylphenyl)methyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea
CID 20966617
ethyl 2-(furan-2-ylmethylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 8729360
N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,2-oxazole-5-carboxamide
CID 18587212
1-(3-methoxyphenyl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiourea
CID 19676436
N-[5-[2-(furan-2-ylmethylamino)-2-oxoethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]cyclopropanecarboxamide
CID 90525745
3-[1-(furan-2-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)propanamide
CID 91821541
N-(furan-2-ylmethylcarbamothioyl)furan-2-carboxamide
CID 702076

Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-ylmethyl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiourea?
The IUPAC name of 1-(furan-2-ylmethyl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiourea (CID 19676492) is 1-(furan-2-ylmethyl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiourea.
What is the SMILES notation for 1-(furan-2-ylmethyl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiourea?
The canonical SMILES for 1-(furan-2-ylmethyl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiourea is S=C(NCc1ccco1)Nc1nc2c(s1)CCCC2.
What is the InChIKey of 1-(furan-2-ylmethyl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiourea?
The InChIKey is XCMHXHNZTRAIPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3OS2/c18-12(14-8-9-4-3-7-17-9)16-13-15-10-5-1-2-6-11(10)19-13/h3-4,7H,1-2,5-6,8H2,(H2,14,15,16,18).
What are the key properties of 1-(furan-2-ylmethyl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiourea?
1-(furan-2-ylmethyl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiourea has a molecular weight of 293.42 g/mol, XLogP of 3.10, 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-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiourea is sourced from PubChem (CID 19676492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).