1-(4-chloro-1,1-dioxothiolan-3-yl)-3-(4-phenylphenyl)thiourea

C17H17ClN2O2S2 — CID 43828102

IUPAC1-(4-chloro-1,1-dioxothiolan-3-yl)-3-(4-phenylphenyl)thiourea
SMILESO=S1(=O)CC(Cl)C(NC(=S)Nc2ccc(-c3ccccc3)cc2)C1
InChIInChI=1S/C17H17ClN2O2S2/c18-15-10-24(21,22)11-16(15)20-17(23)19-14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9,15-16H,10-11H2,(H2,19,20,23)
InChIKeyWFIVYIBTOODPIO-UHFFFAOYSA-N
MW380.92 g/mol
LogP3.04
Rot. Bonds3

About 1-(4-chloro-1,1-dioxothiolan-3-yl)-3-(4-phenylphenyl)thiourea

1-(4-chloro-1,1-dioxothiolan-3-yl)-3-(4-phenylphenyl)thiourea (PubChem CID 43828102) has the molecular formula C17H17ClN2O2S2 and a molecular weight of 380.92 g/mol. Its IUPAC name is 1-(4-chloro-1,1-dioxothiolan-3-yl)-3-(4-phenylphenyl)thiourea.

Molecular Properties

Compound Name1-(4-chloro-1,1-dioxothiolan-3-yl)-3-(4-phenylphenyl)thiourea
PubChem CID43828102
Molecular FormulaC17H17ClN2O2S2
Molecular Weight380.92 g/mol
Exact Mass380.04
IUPAC Name1-(4-chloro-1,1-dioxothiolan-3-yl)-3-(4-phenylphenyl)thiourea
SMILESO=S1(=O)CC(Cl)C(NC(=S)Nc2ccc(-c3ccccc3)cc2)C1
InChIInChI=1S/C17H17ClN2O2S2/c18-15-10-24(21,22)11-16(15)20-17(23)19-14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9,15-16H,10-11H2,(H2,19,20,23)
InChIKeyWFIVYIBTOODPIO-UHFFFAOYSA-N
XLogP3.04
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.92
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chloro-1,1-dioxothiolan-3-yl)-3-(4-fluorophenyl)urea
CID 43853153
1-cyclopropyl-3-(4-phenylphenyl)thiourea
CID 7942442
1-[[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]-3-phenylthiourea
CID 1369641
1-[(3R,4S)-4-chloro-1,1-dioxothiolan-3-yl]-3-(2-chlorophenyl)urea
CID 129375199
1-[(3R,4R)-1,1-dioxo-4-(phenylcarbamoylamino)thiolan-3-yl]-3-phenylurea
CID 7721133
1-(4-chloro-1,1-dioxothiolan-3-yl)-3-pyridin-2-ylurea
CID 102566807
1-(4-chloro-1,1-dioxothiolan-3-yl)-3-propan-2-ylthiourea
CID 3262753
1-(1,1-dioxothiolan-3-yl)-3-(4-phenoxyphenyl)thiourea
CID 4968946
N-(4-chloro-1,1-dioxothiolan-3-yl)-2,3-dihydro-1H-indene-2-carboxamide
CID 106893127
1-[(3R,4S)-4-chloro-1,1-dioxothiolan-3-yl]-3-(6-oxo-1,7-dihydropurin-2-yl)thiourea
CID 137241807
N'-benzyl-2,2,2-trichloro-N-[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]ethanimidamide
CID 7166662
1-[(1R,2S)-2-hydroxycyclohexyl]-3-phenylthiourea
CID 41098017

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1,1-dioxothiolan-3-yl)-3-(4-phenylphenyl)thiourea?
The IUPAC name of 1-(4-chloro-1,1-dioxothiolan-3-yl)-3-(4-phenylphenyl)thiourea (CID 43828102) is 1-(4-chloro-1,1-dioxothiolan-3-yl)-3-(4-phenylphenyl)thiourea.
What is the SMILES notation for 1-(4-chloro-1,1-dioxothiolan-3-yl)-3-(4-phenylphenyl)thiourea?
The canonical SMILES for 1-(4-chloro-1,1-dioxothiolan-3-yl)-3-(4-phenylphenyl)thiourea is O=S1(=O)CC(Cl)C(NC(=S)Nc2ccc(-c3ccccc3)cc2)C1.
What is the InChIKey of 1-(4-chloro-1,1-dioxothiolan-3-yl)-3-(4-phenylphenyl)thiourea?
The InChIKey is WFIVYIBTOODPIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O2S2/c18-15-10-24(21,22)11-16(15)20-17(23)19-14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9,15-16H,10-11H2,(H2,19,20,23).
What are the key properties of 1-(4-chloro-1,1-dioxothiolan-3-yl)-3-(4-phenylphenyl)thiourea?
1-(4-chloro-1,1-dioxothiolan-3-yl)-3-(4-phenylphenyl)thiourea has a molecular weight of 380.92 g/mol, XLogP of 3.04, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-1,1-dioxothiolan-3-yl)-3-(4-phenylphenyl)thiourea is sourced from PubChem (CID 43828102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).