2-chloro-6-(3-phenylpropoxy)benzenecarbothioamide

C16H16ClNOS — CID 62496562

IUPAC2-chloro-6-(3-phenylpropoxy)benzenecarbothioamide
SMILESNC(=S)c1c(Cl)cccc1OCCCc1ccccc1
InChIInChI=1S/C16H16ClNOS/c17-13-9-4-10-14(15(13)16(18)20)19-11-5-8-12-6-2-1-3-7-12/h1-4,6-7,9-10H,5,8,11H2,(H2,18,20)
InChIKeyCFPYPTFBTOYMOB-UHFFFAOYSA-N
MW305.83 g/mol
LogP3.99
Rot. Bonds6

About 2-chloro-6-(3-phenylpropoxy)benzenecarbothioamide

2-chloro-6-(3-phenylpropoxy)benzenecarbothioamide (PubChem CID 62496562) has the molecular formula C16H16ClNOS and a molecular weight of 305.83 g/mol. Its IUPAC name is 2-chloro-6-(3-phenylpropoxy)benzenecarbothioamide.

Molecular Properties

Compound Name2-chloro-6-(3-phenylpropoxy)benzenecarbothioamide
PubChem CID62496562
Molecular FormulaC16H16ClNOS
Molecular Weight305.83 g/mol
Exact Mass305.06
IUPAC Name2-chloro-6-(3-phenylpropoxy)benzenecarbothioamide
SMILESNC(=S)c1c(Cl)cccc1OCCCc1ccccc1
InChIInChI=1S/C16H16ClNOS/c17-13-9-4-10-14(15(13)16(18)20)19-11-5-8-12-6-2-1-3-7-12/h1-4,6-7,9-10H,5,8,11H2,(H2,18,20)
InChIKeyCFPYPTFBTOYMOB-UHFFFAOYSA-N
XLogP3.99
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.83
LogP ≤ 53.99
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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Related Compounds

2-chloro-6-[(2-chlorophenyl)methoxy]benzenecarbothioamide
CID 62496881
2-chloro-6-(3-phenylpropylamino)benzenecarbothioamide
CID 62495977
2-chloro-6-(3-hydroxy-3-methylbutoxy)benzenecarbothioamide
CID 113277332
2-chloro-6-(pyrimidin-2-ylmethoxy)benzenecarbothioamide
CID 113277340
2-chloro-6-(2,2,2-trifluoroethoxy)benzenecarbothioamide
CID 62496555
2-(2-tert-butylsulfanylethoxy)-6-chlorobenzenecarbothioamide
CID 114271305
2-chloro-6-(cyclopropylmethoxy)benzenecarbothioamide
CID 62495370
2-chloro-6-[(2-fluorophenyl)methoxy]benzenecarbothioamide
CID 63937150
2-[(2-bromophenyl)methoxy]-6-chlorobenzenecarbothioamide
CID 114322938
2-chloro-6-[(4-chloro-3-fluorophenyl)methoxy]benzenecarbothioamide
CID 107881174
2-(2-carbamothioyl-3-chlorophenoxy)-N,N-dimethylacetamide
CID 113277323
2-(2-carbamothioyl-3-chlorophenoxy)-N-carbamoylacetamide
CID 113277330

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(3-phenylpropoxy)benzenecarbothioamide?
The IUPAC name of 2-chloro-6-(3-phenylpropoxy)benzenecarbothioamide (CID 62496562) is 2-chloro-6-(3-phenylpropoxy)benzenecarbothioamide.
What is the SMILES notation for 2-chloro-6-(3-phenylpropoxy)benzenecarbothioamide?
The canonical SMILES for 2-chloro-6-(3-phenylpropoxy)benzenecarbothioamide is NC(=S)c1c(Cl)cccc1OCCCc1ccccc1.
What is the InChIKey of 2-chloro-6-(3-phenylpropoxy)benzenecarbothioamide?
The InChIKey is CFPYPTFBTOYMOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNOS/c17-13-9-4-10-14(15(13)16(18)20)19-11-5-8-12-6-2-1-3-7-12/h1-4,6-7,9-10H,5,8,11H2,(H2,18,20).
What are the key properties of 2-chloro-6-(3-phenylpropoxy)benzenecarbothioamide?
2-chloro-6-(3-phenylpropoxy)benzenecarbothioamide has a molecular weight of 305.83 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(3-phenylpropoxy)benzenecarbothioamide is sourced from PubChem (CID 62496562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).