1-(1,1-dioxothiolan-3-yl)-3-(4-phenoxyphenyl)thiourea

C17H18N2O3S2 — CID 4968946

IUPAC1-(1,1-dioxothiolan-3-yl)-3-(4-phenoxyphenyl)thiourea
SMILESO=S1(=O)CCC(NC(=S)Nc2ccc(Oc3ccccc3)cc2)C1
InChIInChI=1S/C17H18N2O3S2/c20-24(21)11-10-14(12-24)19-17(23)18-13-6-8-16(9-7-13)22-15-4-2-1-3-5-15/h1-9,14H,10-12H2,(H2,18,19,23)
InChIKeyUQVUQZJTJAVNCR-UHFFFAOYSA-N
MW362.48 g/mol
LogP2.95
Rot. Bonds4

About 1-(1,1-dioxothiolan-3-yl)-3-(4-phenoxyphenyl)thiourea

1-(1,1-dioxothiolan-3-yl)-3-(4-phenoxyphenyl)thiourea (PubChem CID 4968946) has the molecular formula C17H18N2O3S2 and a molecular weight of 362.48 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-(4-phenoxyphenyl)thiourea.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-(4-phenoxyphenyl)thiourea
PubChem CID4968946
Molecular FormulaC17H18N2O3S2
Molecular Weight362.48 g/mol
Exact Mass362.08
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-(4-phenoxyphenyl)thiourea
SMILESO=S1(=O)CCC(NC(=S)Nc2ccc(Oc3ccccc3)cc2)C1
InChIInChI=1S/C17H18N2O3S2/c20-24(21)11-10-14(12-24)19-17(23)18-13-6-8-16(9-7-13)22-15-4-2-1-3-5-15/h1-9,14H,10-12H2,(H2,18,19,23)
InChIKeyUQVUQZJTJAVNCR-UHFFFAOYSA-N
XLogP2.95
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 52.95
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-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-methoxyphenyl)thiourea
CID 40785237
1-(1,1-dioxothiolan-3-yl)-3-[2-[(1,1-dioxothiolan-3-yl)carbamothioylamino]phenyl]thiourea
CID 102566913
ethyl N-[4-[(1,1-dioxothiolan-3-yl)carbamothioylamino]phenyl]carbamate
CID 102566476
N-(1,1-dioxothiolan-3-yl)-2-(4-phenoxyphenoxy)propanamide
CID 18837889
1-[(3R)-1,1-dioxothiolan-3-yl]-3-[4-[4-[4-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]phenoxy]-2,3,5,6-tetrafluorophenoxy]phenyl]urea
CID 99648184
1-(1,1-dioxothiolan-3-yl)-3-(3-methylphenyl)thiourea
CID 3752369
1-(1-benzoylpiperidin-4-yl)-3-(4-phenoxyphenyl)thiourea
CID 92519825
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-phenoxybenzoate
CID 2646618
1-[(3R)-1,1-dioxothiolan-3-yl]-3-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]thiourea
CID 2313410
1-cyclopropyl-3-(3-phenoxyphenyl)thiourea
CID 115570462
N-(1,1-dioxothiolan-3-yl)-N'-(4-methoxyphenyl)oxamide
CID 108502630
N-[[(3R)-1,1-dioxothiolan-3-yl]carbamoyl]-3-phenoxybenzamide
CID 51417817

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-(4-phenoxyphenyl)thiourea?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-(4-phenoxyphenyl)thiourea (CID 4968946) is 1-(1,1-dioxothiolan-3-yl)-3-(4-phenoxyphenyl)thiourea.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-(4-phenoxyphenyl)thiourea?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-(4-phenoxyphenyl)thiourea is O=S1(=O)CCC(NC(=S)Nc2ccc(Oc3ccccc3)cc2)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-(4-phenoxyphenyl)thiourea?
The InChIKey is UQVUQZJTJAVNCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S2/c20-24(21)11-10-14(12-24)19-17(23)18-13-6-8-16(9-7-13)22-15-4-2-1-3-5-15/h1-9,14H,10-12H2,(H2,18,19,23).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-(4-phenoxyphenyl)thiourea?
1-(1,1-dioxothiolan-3-yl)-3-(4-phenoxyphenyl)thiourea has a molecular weight of 362.48 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-3-(4-phenoxyphenyl)thiourea is sourced from PubChem (CID 4968946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).