1-(3-chlorophenyl)-3-(2-ethenoxyethyl)thiourea

C11H13ClN2OS — CID 3078430

IUPAC1-(3-chlorophenyl)-3-(2-ethenoxyethyl)thiourea
SMILESC=COCCNC(=S)Nc1cccc(Cl)c1
InChIInChI=1S/C11H13ClN2OS/c1-2-15-7-6-13-11(16)14-10-5-3-4-9(12)8-10/h2-5,8H,1,6-7H2,(H2,13,14,16)
InChIKeyIQVXTBHOHKFGCD-UHFFFAOYSA-N
MW256.76 g/mol
LogP2.79
Rot. Bonds5

About 1-(3-chlorophenyl)-3-(2-ethenoxyethyl)thiourea

1-(3-chlorophenyl)-3-(2-ethenoxyethyl)thiourea (PubChem CID 3078430) has the molecular formula C11H13ClN2OS and a molecular weight of 256.76 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-(2-ethenoxyethyl)thiourea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-(2-ethenoxyethyl)thiourea
PubChem CID3078430
Molecular FormulaC11H13ClN2OS
Molecular Weight256.76 g/mol
Exact Mass256.04
IUPAC Name1-(3-chlorophenyl)-3-(2-ethenoxyethyl)thiourea
SMILESC=COCCNC(=S)Nc1cccc(Cl)c1
InChIInChI=1S/C11H13ClN2OS/c1-2-15-7-6-13-11(16)14-10-5-3-4-9(12)8-10/h2-5,8H,1,6-7H2,(H2,13,14,16)
InChIKeyIQVXTBHOHKFGCD-UHFFFAOYSA-N
XLogP2.79
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.76
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-(2-ethenoxyethyl)thiourea?
The IUPAC name of 1-(3-chlorophenyl)-3-(2-ethenoxyethyl)thiourea (CID 3078430) is 1-(3-chlorophenyl)-3-(2-ethenoxyethyl)thiourea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-(2-ethenoxyethyl)thiourea?
The canonical SMILES for 1-(3-chlorophenyl)-3-(2-ethenoxyethyl)thiourea is C=COCCNC(=S)Nc1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-3-(2-ethenoxyethyl)thiourea?
The InChIKey is IQVXTBHOHKFGCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2OS/c1-2-15-7-6-13-11(16)14-10-5-3-4-9(12)8-10/h2-5,8H,1,6-7H2,(H2,13,14,16).
What are the key properties of 1-(3-chlorophenyl)-3-(2-ethenoxyethyl)thiourea?
1-(3-chlorophenyl)-3-(2-ethenoxyethyl)thiourea has a molecular weight of 256.76 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-(2-ethenoxyethyl)thiourea is sourced from PubChem (CID 3078430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).