1-[3-(4-chlorophenyl)propyl]-3-(3-propan-2-yloxyphenyl)thiourea

C19H23ClN2OS — CID 100673188

IUPAC1-[3-(4-chlorophenyl)propyl]-3-(3-propan-2-yloxyphenyl)thiourea
SMILESCC(C)Oc1cccc(NC(=S)NCCCc2ccc(Cl)cc2)c1
InChIInChI=1S/C19H23ClN2OS/c1-14(2)23-18-7-3-6-17(13-18)22-19(24)21-12-4-5-15-8-10-16(20)11-9-15/h3,6-11,13-14H,4-5,12H2,1-2H3,(H2,21,22,24)
InChIKeyBYFSODZSTNISHC-UHFFFAOYSA-N
MW362.93 g/mol
LogP5.05
Rot. Bonds7

About 1-[3-(4-chlorophenyl)propyl]-3-(3-propan-2-yloxyphenyl)thiourea

1-[3-(4-chlorophenyl)propyl]-3-(3-propan-2-yloxyphenyl)thiourea (PubChem CID 100673188) has the molecular formula C19H23ClN2OS and a molecular weight of 362.93 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)propyl]-3-(3-propan-2-yloxyphenyl)thiourea.

Molecular Properties

Compound Name1-[3-(4-chlorophenyl)propyl]-3-(3-propan-2-yloxyphenyl)thiourea
PubChem CID100673188
Molecular FormulaC19H23ClN2OS
Molecular Weight362.93 g/mol
Exact Mass362.12
IUPAC Name1-[3-(4-chlorophenyl)propyl]-3-(3-propan-2-yloxyphenyl)thiourea
SMILESCC(C)Oc1cccc(NC(=S)NCCCc2ccc(Cl)cc2)c1
InChIInChI=1S/C19H23ClN2OS/c1-14(2)23-18-7-3-6-17(13-18)22-19(24)21-12-4-5-15-8-10-16(20)11-9-15/h3,6-11,13-14H,4-5,12H2,1-2H3,(H2,21,22,24)
InChIKeyBYFSODZSTNISHC-UHFFFAOYSA-N
XLogP5.05
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.93
LogP ≤ 55.05
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-(3-propan-2-yloxyphenyl)-3-[3-(4-propan-2-yloxyphenyl)propyl]thiourea
CID 100681927
1-(3-chloro-4-fluorophenyl)-3-[3-(4-propan-2-yloxyphenyl)propyl]thiourea
CID 100681637
2-(4-chlorophenyl)-N-[(3-propan-2-yloxyphenyl)carbamothioyl]acetamide
CID 17154881
methyl 2-chloro-5-[3-(3-propan-2-yloxyphenyl)propylcarbamothioylamino]benzoate
CID 100680536
1-(3-chlorophenyl)-3-[3-(4-fluorophenyl)propyl]thiourea
CID 100673593
1-[3-(4-chlorophenyl)propyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 100672636
1-[(4-fluorophenyl)methyl]-3-(3-propan-2-yloxyphenyl)thiourea
CID 100635319
1-[3-(4-methoxyphenyl)propyl]-3-(4-propan-2-yloxyphenyl)thiourea
CID 100677810
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-(3-propan-2-yloxyphenyl)propyl]thiourea
CID 100680417
1-(3-chloro-4-methylphenyl)-3-[3-(4-chlorophenyl)propyl]thiourea
CID 100672727
2-(3-chlorophenoxy)-N-[3-(4-propan-2-yloxyphenyl)propyl]propanamide
CID 43876417
2-(4-chlorophenyl)-N-[3-(4-propan-2-yloxyphenyl)propyl]acetamide
CID 50874755

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorophenyl)propyl]-3-(3-propan-2-yloxyphenyl)thiourea?
The IUPAC name of 1-[3-(4-chlorophenyl)propyl]-3-(3-propan-2-yloxyphenyl)thiourea (CID 100673188) is 1-[3-(4-chlorophenyl)propyl]-3-(3-propan-2-yloxyphenyl)thiourea.
What is the SMILES notation for 1-[3-(4-chlorophenyl)propyl]-3-(3-propan-2-yloxyphenyl)thiourea?
The canonical SMILES for 1-[3-(4-chlorophenyl)propyl]-3-(3-propan-2-yloxyphenyl)thiourea is CC(C)Oc1cccc(NC(=S)NCCCc2ccc(Cl)cc2)c1.
What is the InChIKey of 1-[3-(4-chlorophenyl)propyl]-3-(3-propan-2-yloxyphenyl)thiourea?
The InChIKey is BYFSODZSTNISHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN2OS/c1-14(2)23-18-7-3-6-17(13-18)22-19(24)21-12-4-5-15-8-10-16(20)11-9-15/h3,6-11,13-14H,4-5,12H2,1-2H3,(H2,21,22,24).
What are the key properties of 1-[3-(4-chlorophenyl)propyl]-3-(3-propan-2-yloxyphenyl)thiourea?
1-[3-(4-chlorophenyl)propyl]-3-(3-propan-2-yloxyphenyl)thiourea has a molecular weight of 362.93 g/mol, XLogP of 5.05, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorophenyl)propyl]-3-(3-propan-2-yloxyphenyl)thiourea is sourced from PubChem (CID 100673188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).