4-(3-phenylpropoxy)benzenecarbothioamide

C16H17NOS — CID 3987094

IUPAC4-(3-phenylpropoxy)benzenecarbothioamide
SMILESNC(=S)c1ccc(OCCCc2ccccc2)cc1
InChIInChI=1S/C16H17NOS/c17-16(19)14-8-10-15(11-9-14)18-12-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-11H,4,7,12H2,(H2,17,19)
InChIKeyJRANBOQBMXPPHO-UHFFFAOYSA-N
MW271.39 g/mol
LogP3.33
Rot. Bonds6

About 4-(3-phenylpropoxy)benzenecarbothioamide

4-(3-phenylpropoxy)benzenecarbothioamide (PubChem CID 3987094) has the molecular formula C16H17NOS and a molecular weight of 271.39 g/mol. Its IUPAC name is 4-(3-phenylpropoxy)benzenecarbothioamide.

Molecular Properties

Compound Name4-(3-phenylpropoxy)benzenecarbothioamide
PubChem CID3987094
Molecular FormulaC16H17NOS
Molecular Weight271.39 g/mol
Exact Mass271.10
IUPAC Name4-(3-phenylpropoxy)benzenecarbothioamide
SMILESNC(=S)c1ccc(OCCCc2ccccc2)cc1
InChIInChI=1S/C16H17NOS/c17-16(19)14-8-10-15(11-9-14)18-12-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-11H,4,7,12H2,(H2,17,19)
InChIKeyJRANBOQBMXPPHO-UHFFFAOYSA-N
XLogP3.33
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 53.33
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 4-(3-phenylpropoxy)benzenecarbothioamide?
The IUPAC name of 4-(3-phenylpropoxy)benzenecarbothioamide (CID 3987094) is 4-(3-phenylpropoxy)benzenecarbothioamide.
What is the SMILES notation for 4-(3-phenylpropoxy)benzenecarbothioamide?
The canonical SMILES for 4-(3-phenylpropoxy)benzenecarbothioamide is NC(=S)c1ccc(OCCCc2ccccc2)cc1.
What is the InChIKey of 4-(3-phenylpropoxy)benzenecarbothioamide?
The InChIKey is JRANBOQBMXPPHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NOS/c17-16(19)14-8-10-15(11-9-14)18-12-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-11H,4,7,12H2,(H2,17,19).
What are the key properties of 4-(3-phenylpropoxy)benzenecarbothioamide?
4-(3-phenylpropoxy)benzenecarbothioamide has a molecular weight of 271.39 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-phenylpropoxy)benzenecarbothioamide is sourced from PubChem (CID 3987094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).