1-(3,4-dichlorophenyl)-3-(1-thiophen-2-ylpropan-2-yl)thiourea

C14H14Cl2N2S2 — CID 3994334

IUPAC1-(3,4-dichlorophenyl)-3-(1-thiophen-2-ylpropan-2-yl)thiourea
SMILESCC(Cc1cccs1)NC(=S)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H14Cl2N2S2/c1-9(7-11-3-2-6-20-11)17-14(19)18-10-4-5-12(15)13(16)8-10/h2-6,8-9H,7H2,1H3,(H2,17,18,19)
InChIKeyXVDGSCKPCHCWHT-UHFFFAOYSA-N
MW345.32 g/mol
LogP4.97
Rot. Bonds4

About 1-(3,4-dichlorophenyl)-3-(1-thiophen-2-ylpropan-2-yl)thiourea

1-(3,4-dichlorophenyl)-3-(1-thiophen-2-ylpropan-2-yl)thiourea (PubChem CID 3994334) has the molecular formula C14H14Cl2N2S2 and a molecular weight of 345.32 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-(1-thiophen-2-ylpropan-2-yl)thiourea.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-(1-thiophen-2-ylpropan-2-yl)thiourea
PubChem CID3994334
Molecular FormulaC14H14Cl2N2S2
Molecular Weight345.32 g/mol
Exact Mass344.00
IUPAC Name1-(3,4-dichlorophenyl)-3-(1-thiophen-2-ylpropan-2-yl)thiourea
SMILESCC(Cc1cccs1)NC(=S)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H14Cl2N2S2/c1-9(7-11-3-2-6-20-11)17-14(19)18-10-4-5-12(15)13(16)8-10/h2-6,8-9H,7H2,1H3,(H2,17,18,19)
InChIKeyXVDGSCKPCHCWHT-UHFFFAOYSA-N
XLogP4.97
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.32
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-(1-thiophen-2-ylpropan-2-yl)thiourea?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-(1-thiophen-2-ylpropan-2-yl)thiourea (CID 3994334) is 1-(3,4-dichlorophenyl)-3-(1-thiophen-2-ylpropan-2-yl)thiourea.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-(1-thiophen-2-ylpropan-2-yl)thiourea?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-(1-thiophen-2-ylpropan-2-yl)thiourea is CC(Cc1cccs1)NC(=S)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-(1-thiophen-2-ylpropan-2-yl)thiourea?
The InChIKey is XVDGSCKPCHCWHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2N2S2/c1-9(7-11-3-2-6-20-11)17-14(19)18-10-4-5-12(15)13(16)8-10/h2-6,8-9H,7H2,1H3,(H2,17,18,19).
What are the key properties of 1-(3,4-dichlorophenyl)-3-(1-thiophen-2-ylpropan-2-yl)thiourea?
1-(3,4-dichlorophenyl)-3-(1-thiophen-2-ylpropan-2-yl)thiourea has a molecular weight of 345.32 g/mol, XLogP of 4.97, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-(1-thiophen-2-ylpropan-2-yl)thiourea is sourced from PubChem (CID 3994334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).