1-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-3-(4-ethoxyphenyl)thiourea

C19H23ClN2OS2 — CID 100696465

IUPAC1-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-3-(4-ethoxyphenyl)thiourea
SMILESCCOc1ccc(NC(=S)NCCCSCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H23ClN2OS2/c1-2-23-18-10-8-17(9-11-18)22-19(24)21-12-3-13-25-14-15-4-6-16(20)7-5-15/h4-11H,2-3,12-14H2,1H3,(H2,21,22,24)
InChIKeyVXFJNJBBHIAOPH-UHFFFAOYSA-N
MW394.99 g/mol
LogP5.35
Rot. Bonds9

About 1-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-3-(4-ethoxyphenyl)thiourea

1-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-3-(4-ethoxyphenyl)thiourea (PubChem CID 100696465) has the molecular formula C19H23ClN2OS2 and a molecular weight of 394.99 g/mol. Its IUPAC name is 1-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-3-(4-ethoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-3-(4-ethoxyphenyl)thiourea
PubChem CID100696465
Molecular FormulaC19H23ClN2OS2
Molecular Weight394.99 g/mol
Exact Mass394.09
IUPAC Name1-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-3-(4-ethoxyphenyl)thiourea
SMILESCCOc1ccc(NC(=S)NCCCSCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H23ClN2OS2/c1-2-23-18-10-8-17(9-11-18)22-19(24)21-12-3-13-25-14-15-4-6-16(20)7-5-15/h4-11H,2-3,12-14H2,1H3,(H2,21,22,24)
InChIKeyVXFJNJBBHIAOPH-UHFFFAOYSA-N
XLogP5.35
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.99
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-3-(4-prop-2-enoxyphenyl)thiourea
CID 100697010
1-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-3-(4-methylphenyl)thiourea
CID 100696249
1-(4-ethoxyphenyl)-3-(3-methylsulfanylpropyl)thiourea
CID 8620160
1-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-3-(6-methoxy-3-pyridinyl)thiourea
CID 100697250
1-(3-ethoxyphenyl)-3-[3-[(4-fluorophenyl)methylsulfanyl]propyl]thiourea
CID 100699018
1-(3-chloro-4-fluorophenyl)-3-[3-[(4-fluorophenyl)methylsulfanyl]propyl]thiourea
CID 100698848
1-(4-chlorophenyl)-3-[3-[(2-fluorophenyl)methylsulfanyl]propyl]thiourea
CID 100697448
1-(2-chlorophenyl)-3-[3-[(4-chlorophenyl)methylsulfanyl]propyl]thiourea
CID 100696342
1-(4-ethoxyphenyl)-3-(2-methoxyethyl)thiourea
CID 8620154
1-[2-(4-chlorophenoxy)ethyl]-3-(4-methylphenyl)thiourea
CID 134101285
2-[(4-ethoxyphenyl)carbamothioylamino]ethyl-dimethylazanium
CID 7470108
1,3-bis(4-ethoxyphenyl)thiourea;germane
CID 172997762

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-3-(4-ethoxyphenyl)thiourea?
The IUPAC name of 1-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-3-(4-ethoxyphenyl)thiourea (CID 100696465) is 1-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-3-(4-ethoxyphenyl)thiourea.
What is the SMILES notation for 1-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-3-(4-ethoxyphenyl)thiourea?
The canonical SMILES for 1-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-3-(4-ethoxyphenyl)thiourea is CCOc1ccc(NC(=S)NCCCSCc2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-3-(4-ethoxyphenyl)thiourea?
The InChIKey is VXFJNJBBHIAOPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN2OS2/c1-2-23-18-10-8-17(9-11-18)22-19(24)21-12-3-13-25-14-15-4-6-16(20)7-5-15/h4-11H,2-3,12-14H2,1H3,(H2,21,22,24).
What are the key properties of 1-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-3-(4-ethoxyphenyl)thiourea?
1-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-3-(4-ethoxyphenyl)thiourea has a molecular weight of 394.99 g/mol, XLogP of 5.35, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-3-(4-ethoxyphenyl)thiourea is sourced from PubChem (CID 100696465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).