1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-4-(furan-2-yl)butan-2-yl]thiourea

C17H20N2O3S — CID 9234168

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-4-(furan-2-yl)butan-2-yl]thiourea
SMILESC[C@@H](CCc1ccco1)NC(=S)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H20N2O3S/c1-12(4-6-14-3-2-8-20-14)19-17(23)18-10-13-5-7-15-16(9-13)22-11-21-15/h2-3,5,7-9,12H,4,6,10-11H2,1H3,(H2,18,19,23)/t12-/m0/s1
InChIKeyNLVKCSPINZWRDE-LBPRGKRZSA-N
MW332.43 g/mol
LogP2.99
Rot. Bonds6

About 1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-4-(furan-2-yl)butan-2-yl]thiourea

1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-4-(furan-2-yl)butan-2-yl]thiourea (PubChem CID 9234168) has the molecular formula C17H20N2O3S and a molecular weight of 332.43 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-4-(furan-2-yl)butan-2-yl]thiourea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-4-(furan-2-yl)butan-2-yl]thiourea
PubChem CID9234168
Molecular FormulaC17H20N2O3S
Molecular Weight332.43 g/mol
Exact Mass332.12
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-4-(furan-2-yl)butan-2-yl]thiourea
SMILESC[C@@H](CCc1ccco1)NC(=S)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H20N2O3S/c1-12(4-6-14-3-2-8-20-14)19-17(23)18-10-13-5-7-15-16(9-13)22-11-21-15/h2-3,5,7-9,12H,4,6,10-11H2,1H3,(H2,18,19,23)/t12-/m0/s1
InChIKeyNLVKCSPINZWRDE-LBPRGKRZSA-N
XLogP2.99
TPSA55.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 52.99
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-(1,3-benzodioxol-5-ylmethyl)-3-[(2R)-4-phenylbutan-2-yl]thiourea
CID 2454865
1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-6-methylheptan-2-yl]thiourea
CID 8669001
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(2S)-1-(furan-2-yl)propan-2-yl]urea
CID 35684633
1-(1,3-benzodioxol-5-yl)-N-methylmethanamine;1-(furan-2-yl)-N-methylmethanamine
CID 159683167
1-(1,3-benzodioxol-5-ylmethyl)-3-[(Z)-1-(furan-2-yl)ethylideneamino]thiourea
CID 9213380
N-(1,3-benzodioxol-5-ylmethyl)-3-(furan-2-ylmethylamino)propanamide
CID 109018590
1-(1,3-benzodioxol-5-ylmethyl)-3-[(1S)-1-(3-chlorophenyl)ethyl]thiourea
CID 8676137
(2S)-2-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)-N-ethylpropanamide
CID 9098192
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl] furan-2-carboxylate
CID 1470008
2-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-1,1-dimethylhydrazine
CID 83005657
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-(furan-2-yl)butan-2-amine
CID 43804177
3-(1,3-benzodioxol-5-ylmethyl)-1-cyclopropyl-1-(furan-2-ylmethyl)urea
CID 38213350

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-4-(furan-2-yl)butan-2-yl]thiourea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-4-(furan-2-yl)butan-2-yl]thiourea (CID 9234168) is 1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-4-(furan-2-yl)butan-2-yl]thiourea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-4-(furan-2-yl)butan-2-yl]thiourea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-4-(furan-2-yl)butan-2-yl]thiourea is C[C@@H](CCc1ccco1)NC(=S)NCc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-4-(furan-2-yl)butan-2-yl]thiourea?
The InChIKey is NLVKCSPINZWRDE-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H20N2O3S/c1-12(4-6-14-3-2-8-20-14)19-17(23)18-10-13-5-7-15-16(9-13)22-11-21-15/h2-3,5,7-9,12H,4,6,10-11H2,1H3,(H2,18,19,23)/t12-/m0/s1.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-4-(furan-2-yl)butan-2-yl]thiourea?
1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-4-(furan-2-yl)butan-2-yl]thiourea has a molecular weight of 332.43 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-4-(furan-2-yl)butan-2-yl]thiourea is sourced from PubChem (CID 9234168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).