1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-6-methylheptan-2-yl]thiourea

C17H26N2O2S — CID 8669001

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-6-methylheptan-2-yl]thiourea
SMILESCC(C)CCC[C@H](C)NC(=S)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H26N2O2S/c1-12(2)5-4-6-13(3)19-17(22)18-10-14-7-8-15-16(9-14)21-11-20-15/h7-9,12-13H,4-6,10-11H2,1-3H3,(H2,18,19,22)/t13-/m0/s1
InChIKeyNMAKTUKLGWZPPF-ZDUSSCGKSA-N
MW322.47 g/mol
LogP3.59
Rot. Bonds7

About 1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-6-methylheptan-2-yl]thiourea

1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-6-methylheptan-2-yl]thiourea (PubChem CID 8669001) has the molecular formula C17H26N2O2S and a molecular weight of 322.47 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-6-methylheptan-2-yl]thiourea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-6-methylheptan-2-yl]thiourea
PubChem CID8669001
Molecular FormulaC17H26N2O2S
Molecular Weight322.47 g/mol
Exact Mass322.17
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-6-methylheptan-2-yl]thiourea
SMILESCC(C)CCC[C@H](C)NC(=S)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H26N2O2S/c1-12(2)5-4-6-13(3)19-17(22)18-10-14-7-8-15-16(9-14)21-11-20-15/h7-9,12-13H,4-6,10-11H2,1-3H3,(H2,18,19,22)/t13-/m0/s1
InChIKeyNMAKTUKLGWZPPF-ZDUSSCGKSA-N
XLogP3.59
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.47
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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)-4-(furan-2-yl)butan-2-yl]thiourea
CID 9234168
(2S)-2-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)-N-ethylpropanamide
CID 9098192
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-(4-methylpentyl)guanidine;hydroiodide
CID 111843675
1-(1,3-benzodioxol-5-ylmethyl)-3-[(1S)-1-(3-chlorophenyl)ethyl]thiourea
CID 8676137
1-[(4-methoxyphenyl)methyl]-3-(6-methylheptan-2-yl)thiourea
CID 3838733
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(2R)-6-methylheptan-2-yl]acetamide
CID 8559841
3-(1,3-benzodioxol-5-ylmethyl)-1-methyl-1-[(1R)-1-phenylethyl]thiourea
CID 9231864
1-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dichlorophenyl)methyl]thiourea
CID 3851472
1-(1,3-benzodioxol-5-ylmethyl)-3-[(3-methylphenyl)methyl]thiourea;ethane
CID 143498202
1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea
CID 8669471
N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-(methylamino)propanamide
CID 79202322

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-6-methylheptan-2-yl]thiourea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-6-methylheptan-2-yl]thiourea (CID 8669001) is 1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-6-methylheptan-2-yl]thiourea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-6-methylheptan-2-yl]thiourea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-6-methylheptan-2-yl]thiourea is CC(C)CCC[C@H](C)NC(=S)NCc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-6-methylheptan-2-yl]thiourea?
The InChIKey is NMAKTUKLGWZPPF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H26N2O2S/c1-12(2)5-4-6-13(3)19-17(22)18-10-14-7-8-15-16(9-14)21-11-20-15/h7-9,12-13H,4-6,10-11H2,1-3H3,(H2,18,19,22)/t13-/m0/s1.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-6-methylheptan-2-yl]thiourea?
1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-6-methylheptan-2-yl]thiourea has a molecular weight of 322.47 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-6-methylheptan-2-yl]thiourea is sourced from PubChem (CID 8669001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).