3-(1,3-benzodioxol-5-ylmethyl)-1-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]thiourea

C17H24N2O4S2 — CID 8785848

IUPAC3-(1,3-benzodioxol-5-ylmethyl)-1-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]thiourea
SMILESCCCCN(C(=S)NCc1ccc2c(c1)OCO2)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H24N2O4S2/c1-2-3-7-19(14-6-8-25(20,21)11-14)17(24)18-10-13-4-5-15-16(9-13)23-12-22-15/h4-5,9,14H,2-3,6-8,10-12H2,1H3,(H,18,24)/t14-/m1/s1
InChIKeyLAYQKJDQDNSBSK-CQSZACIVSA-N
MW384.52 g/mol
LogP2.08
Rot. Bonds6

About 3-(1,3-benzodioxol-5-ylmethyl)-1-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]thiourea

3-(1,3-benzodioxol-5-ylmethyl)-1-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]thiourea (PubChem CID 8785848) has the molecular formula C17H24N2O4S2 and a molecular weight of 384.52 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethyl)-1-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]thiourea.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethyl)-1-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]thiourea
PubChem CID8785848
Molecular FormulaC17H24N2O4S2
Molecular Weight384.52 g/mol
Exact Mass384.12
IUPAC Name3-(1,3-benzodioxol-5-ylmethyl)-1-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]thiourea
SMILESCCCCN(C(=S)NCc1ccc2c(c1)OCO2)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H24N2O4S2/c1-2-3-7-19(14-6-8-25(20,21)11-14)17(24)18-10-13-4-5-15-16(9-13)23-12-22-15/h4-5,9,14H,2-3,6-8,10-12H2,1H3,(H,18,24)/t14-/m1/s1
InChIKeyLAYQKJDQDNSBSK-CQSZACIVSA-N
XLogP2.08
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-benzodioxol-5-ylmethyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 8769796
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-1-ethylurea
CID 125129867
1-[(3R)-1,1-dioxothiolan-3-yl]-3-[(4-methoxyphenyl)methyl]-1-(3-methoxypropyl)thiourea
CID 9098090
1-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3-prop-2-enylthiourea
CID 7178866
3-benzyl-1-[(3R)-1,1-dioxothiolan-3-yl]-1-ethylthiourea
CID 8770076
N-(1,3-benzodioxol-5-ylmethyl)-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7222598
1-butyl-1,3-bis(1,1-dioxothiolan-3-yl)thiourea
CID 4521203
N-(1,3-benzodioxol-5-ylmethyl)-1,1-dioxothiolan-3-amine
CID 43087894
1-(1,3-benzodioxol-5-ylmethyl)-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 111844968
butyl-[(3R)-1,1-dioxothiolan-3-yl]carbamodithioic acid
CID 51496105
1-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-nitrophenyl)thiourea
CID 8682331
3-(1,3-benzodioxol-5-ylmethyl)-1-butyl-1,2-dimethylguanidine
CID 111159976

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-1-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]thiourea?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-1-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]thiourea (CID 8785848) is 3-(1,3-benzodioxol-5-ylmethyl)-1-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]thiourea.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethyl)-1-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]thiourea?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethyl)-1-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]thiourea is CCCCN(C(=S)NCc1ccc2c(c1)OCO2)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethyl)-1-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]thiourea?
The InChIKey is LAYQKJDQDNSBSK-CQSZACIVSA-N. The full InChI is InChI=1S/C17H24N2O4S2/c1-2-3-7-19(14-6-8-25(20,21)11-14)17(24)18-10-13-4-5-15-16(9-13)23-12-22-15/h4-5,9,14H,2-3,6-8,10-12H2,1H3,(H,18,24)/t14-/m1/s1.
What are the key properties of 3-(1,3-benzodioxol-5-ylmethyl)-1-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]thiourea?
3-(1,3-benzodioxol-5-ylmethyl)-1-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]thiourea has a molecular weight of 384.52 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethyl)-1-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]thiourea is sourced from PubChem (CID 8785848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).