1-[(3S)-1,1-dioxothiolan-3-yl]-1-[(4-methoxyphenyl)methyl]-3-prop-2-enylthiourea

C16H22N2O3S2 — CID 9231450

IUPAC1-[(3S)-1,1-dioxothiolan-3-yl]-1-[(4-methoxyphenyl)methyl]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)N(Cc1ccc(OC)cc1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H22N2O3S2/c1-3-9-17-16(22)18(14-8-10-23(19,20)12-14)11-13-4-6-15(21-2)7-5-13/h3-7,14H,1,8-12H2,2H3,(H,17,22)/t14-/m0/s1
InChIKeyFJJNWPMYXMORMZ-AWEZNQCLSA-N
MW354.50 g/mol
LogP1.74
Rot. Bonds6

About 1-[(3S)-1,1-dioxothiolan-3-yl]-1-[(4-methoxyphenyl)methyl]-3-prop-2-enylthiourea

1-[(3S)-1,1-dioxothiolan-3-yl]-1-[(4-methoxyphenyl)methyl]-3-prop-2-enylthiourea (PubChem CID 9231450) has the molecular formula C16H22N2O3S2 and a molecular weight of 354.50 g/mol. Its IUPAC name is 1-[(3S)-1,1-dioxothiolan-3-yl]-1-[(4-methoxyphenyl)methyl]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[(3S)-1,1-dioxothiolan-3-yl]-1-[(4-methoxyphenyl)methyl]-3-prop-2-enylthiourea
PubChem CID9231450
Molecular FormulaC16H22N2O3S2
Molecular Weight354.50 g/mol
Exact Mass354.11
IUPAC Name1-[(3S)-1,1-dioxothiolan-3-yl]-1-[(4-methoxyphenyl)methyl]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)N(Cc1ccc(OC)cc1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H22N2O3S2/c1-3-9-17-16(22)18(14-8-10-23(19,20)12-14)11-13-4-6-15(21-2)7-5-13/h3-7,14H,1,8-12H2,2H3,(H,17,22)/t14-/m0/s1
InChIKeyFJJNWPMYXMORMZ-AWEZNQCLSA-N
XLogP1.74
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(3S)-1,1-dioxothiolan-3-yl]-3-ethyl-1-[(4-methoxyphenyl)methyl]thiourea
CID 9231459
1-[[4-(dimethylamino)phenyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)thiourea
CID 18883856
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
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-4-methoxybenzamide
CID 7123320
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-methoxyphenoxy)-N-[(4-methoxyphenyl)methyl]acetamide
CID 7986144
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-methoxyphenyl)methyl]-3-methylbutanamide
CID 40607572
N-[(4-tert-butylphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-4-methoxybenzamide
CID 27309111
1-(dimethylamino)-1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 9284008
1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(4-methoxyphenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 8769817
N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-3-phenylprop-2-enamide
CID 3326822
N-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]-2-(4-methoxyphenoxy)acetamide
CID 3355244

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1,1-dioxothiolan-3-yl]-1-[(4-methoxyphenyl)methyl]-3-prop-2-enylthiourea?
The IUPAC name of 1-[(3S)-1,1-dioxothiolan-3-yl]-1-[(4-methoxyphenyl)methyl]-3-prop-2-enylthiourea (CID 9231450) is 1-[(3S)-1,1-dioxothiolan-3-yl]-1-[(4-methoxyphenyl)methyl]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[(3S)-1,1-dioxothiolan-3-yl]-1-[(4-methoxyphenyl)methyl]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[(3S)-1,1-dioxothiolan-3-yl]-1-[(4-methoxyphenyl)methyl]-3-prop-2-enylthiourea is C=CCNC(=S)N(Cc1ccc(OC)cc1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 1-[(3S)-1,1-dioxothiolan-3-yl]-1-[(4-methoxyphenyl)methyl]-3-prop-2-enylthiourea?
The InChIKey is FJJNWPMYXMORMZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H22N2O3S2/c1-3-9-17-16(22)18(14-8-10-23(19,20)12-14)11-13-4-6-15(21-2)7-5-13/h3-7,14H,1,8-12H2,2H3,(H,17,22)/t14-/m0/s1.
What are the key properties of 1-[(3S)-1,1-dioxothiolan-3-yl]-1-[(4-methoxyphenyl)methyl]-3-prop-2-enylthiourea?
1-[(3S)-1,1-dioxothiolan-3-yl]-1-[(4-methoxyphenyl)methyl]-3-prop-2-enylthiourea has a molecular weight of 354.50 g/mol, XLogP of 1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1,1-dioxothiolan-3-yl]-1-[(4-methoxyphenyl)methyl]-3-prop-2-enylthiourea is sourced from PubChem (CID 9231450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).