1-[2-(4-chlorophenyl)ethyl]-3-(2-methoxyethyl)thiourea

C12H17ClN2OS — CID 8669388

IUPAC1-[2-(4-chlorophenyl)ethyl]-3-(2-methoxyethyl)thiourea
SMILESCOCCNC(=S)NCCc1ccc(Cl)cc1
InChIInChI=1S/C12H17ClN2OS/c1-16-9-8-15-12(17)14-7-6-10-2-4-11(13)5-3-10/h2-5H,6-9H2,1H3,(H2,14,15,17)
InChIKeyDVHNEKHVYRLTLO-UHFFFAOYSA-N
MW272.80 g/mol
LogP1.99
Rot. Bonds6

About 1-[2-(4-chlorophenyl)ethyl]-3-(2-methoxyethyl)thiourea

1-[2-(4-chlorophenyl)ethyl]-3-(2-methoxyethyl)thiourea (PubChem CID 8669388) has the molecular formula C12H17ClN2OS and a molecular weight of 272.80 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)ethyl]-3-(2-methoxyethyl)thiourea.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)ethyl]-3-(2-methoxyethyl)thiourea
PubChem CID8669388
Molecular FormulaC12H17ClN2OS
Molecular Weight272.80 g/mol
Exact Mass272.08
IUPAC Name1-[2-(4-chlorophenyl)ethyl]-3-(2-methoxyethyl)thiourea
SMILESCOCCNC(=S)NCCc1ccc(Cl)cc1
InChIInChI=1S/C12H17ClN2OS/c1-16-9-8-15-12(17)14-7-6-10-2-4-11(13)5-3-10/h2-5H,6-9H2,1H3,(H2,14,15,17)
InChIKeyDVHNEKHVYRLTLO-UHFFFAOYSA-N
XLogP1.99
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.80
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-chlorophenyl)ethyl]-3-(2-methoxyethyl)urea
CID 47133600
3-N-[2-(4-chlorophenyl)ethyl]-5-N-(2-methoxyethyl)pyridine-3,5-dicarboxamide
CID 109103432
1-(5-chloro-2-pyridinyl)-3-(2-methoxyethyl)thiourea
CID 19686299
1-(5-chloro-2-hydroxyphenyl)-3-(2-methoxyethyl)thiourea
CID 124749200
3-[2-(4-chlorophenyl)ethyl]-1,1-bis(2-methoxyethyl)urea
CID 108891943
1-(3,5-dichlorophenyl)-3-(2-methoxyethyl)thiourea
CID 8658308
1-[2-(4-chlorophenyl)ethyl]-3-(2,6-dimethylphenyl)thiourea
CID 23855604
N-[2-(4-chlorophenyl)ethyl]-1-trimethylsilylmethanethioamide
CID 102163289
1-(2,6-dichlorophenyl)-3-(2-methoxyethyl)thiourea
CID 8657463
1-[2-(4-chlorophenyl)ethyl]-3-[[3-(methoxymethyl)-1-benzofuran-2-carbonyl]amino]thiourea
CID 9090778
1-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-3-(2-methoxyethyl)thiourea
CID 19678582
1-[(Z)-1-(4-chlorophenyl)propylideneamino]-3-(2-methoxyethyl)thiourea
CID 7934514

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-3-(2-methoxyethyl)thiourea?
The IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-3-(2-methoxyethyl)thiourea (CID 8669388) is 1-[2-(4-chlorophenyl)ethyl]-3-(2-methoxyethyl)thiourea.
What is the SMILES notation for 1-[2-(4-chlorophenyl)ethyl]-3-(2-methoxyethyl)thiourea?
The canonical SMILES for 1-[2-(4-chlorophenyl)ethyl]-3-(2-methoxyethyl)thiourea is COCCNC(=S)NCCc1ccc(Cl)cc1.
What is the InChIKey of 1-[2-(4-chlorophenyl)ethyl]-3-(2-methoxyethyl)thiourea?
The InChIKey is DVHNEKHVYRLTLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2OS/c1-16-9-8-15-12(17)14-7-6-10-2-4-11(13)5-3-10/h2-5H,6-9H2,1H3,(H2,14,15,17).
What are the key properties of 1-[2-(4-chlorophenyl)ethyl]-3-(2-methoxyethyl)thiourea?
1-[2-(4-chlorophenyl)ethyl]-3-(2-methoxyethyl)thiourea has a molecular weight of 272.80 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)ethyl]-3-(2-methoxyethyl)thiourea is sourced from PubChem (CID 8669388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).