1-(2,4-dichlorophenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea

C12H14Cl2N2OS — CID 886618

IUPAC1-(2,4-dichlorophenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
SMILESS=C(NC[C@H]1CCCO1)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C12H14Cl2N2OS/c13-8-3-4-11(10(14)6-8)16-12(18)15-7-9-2-1-5-17-9/h3-4,6,9H,1-2,5,7H2,(H2,15,16,18)/t9-/m1/s1
InChIKeyRMFBUUYGUMPGRO-SECBINFHSA-N
MW305.23 g/mol
LogP3.46
Rot. Bonds3

About 1-(2,4-dichlorophenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea

1-(2,4-dichlorophenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea (PubChem CID 886618) has the molecular formula C12H14Cl2N2OS and a molecular weight of 305.23 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
PubChem CID886618
Molecular FormulaC12H14Cl2N2OS
Molecular Weight305.23 g/mol
Exact Mass304.02
IUPAC Name1-(2,4-dichlorophenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
SMILESS=C(NC[C@H]1CCCO1)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C12H14Cl2N2OS/c13-8-3-4-11(10(14)6-8)16-12(18)15-7-9-2-1-5-17-9/h3-4,6,9H,1-2,5,7H2,(H2,15,16,18)/t9-/m1/s1
InChIKeyRMFBUUYGUMPGRO-SECBINFHSA-N
XLogP3.46
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.23
LogP ≤ 53.46
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-(2,4-dichlorophenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 1-(2,4-dichlorophenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea (CID 886618) is 1-(2,4-dichlorophenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 1-(2,4-dichlorophenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea is S=C(NC[C@H]1CCCO1)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of 1-(2,4-dichlorophenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The InChIKey is RMFBUUYGUMPGRO-SECBINFHSA-N. The full InChI is InChI=1S/C12H14Cl2N2OS/c13-8-3-4-11(10(14)6-8)16-12(18)15-7-9-2-1-5-17-9/h3-4,6,9H,1-2,5,7H2,(H2,15,16,18)/t9-/m1/s1.
What are the key properties of 1-(2,4-dichlorophenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
1-(2,4-dichlorophenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea has a molecular weight of 305.23 g/mol, XLogP of 3.46, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 886618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).