1-(4-chloro-2-hydroxyphenyl)propyl carbamimidothioate

C10H13ClN2OS — CID 143471441

IUPAC1-(4-chloro-2-hydroxyphenyl)propyl carbamimidothioate
SMILES[H]/N=C(\N)SC(CC)c1ccc(Cl)cc1O
InChIInChI=1S/C10H13ClN2OS/c1-2-9(15-10(12)13)7-4-3-6(11)5-8(7)14/h3-5,9,14H,2H2,1H3,(H3,12,13)
InChIKeyXOGZVFSPFAIHKZ-UHFFFAOYSA-N
MW244.75 g/mol
LogP3.12
Rot. Bonds3

About 1-(4-chloro-2-hydroxyphenyl)propyl carbamimidothioate

1-(4-chloro-2-hydroxyphenyl)propyl carbamimidothioate (PubChem CID 143471441) has the molecular formula C10H13ClN2OS and a molecular weight of 244.75 g/mol. Its IUPAC name is 1-(4-chloro-2-hydroxyphenyl)propyl carbamimidothioate.

Molecular Properties

Compound Name1-(4-chloro-2-hydroxyphenyl)propyl carbamimidothioate
PubChem CID143471441
Molecular FormulaC10H13ClN2OS
Molecular Weight244.75 g/mol
Exact Mass244.04
IUPAC Name1-(4-chloro-2-hydroxyphenyl)propyl carbamimidothioate
SMILES[H]/N=C(\N)SC(CC)c1ccc(Cl)cc1O
InChIInChI=1S/C10H13ClN2OS/c1-2-9(15-10(12)13)7-4-3-6(11)5-8(7)14/h3-5,9,14H,2H2,1H3,(H3,12,13)
InChIKeyXOGZVFSPFAIHKZ-UHFFFAOYSA-N
XLogP3.12
TPSA70.10 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.75
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(2,4-dichlorophenyl)ethyl carbamimidothioate;hydrochloride
CID 158109227
[(1R)-1-(4-chlorophenyl)ethyl] carbamimidothioate
CID 95914094
2-(1-aminobutyl)-5-chlorophenol
CID 55271599
[2-(5-chloro-2-cyanophenyl)-1-phenylethyl] carbamimidothioate
CID 170228191
5-chloro-2-(1,2-diaminoethyl)phenol
CID 55273354
5-chloro-2-(1-hydroxy-2-methylpropyl)phenol
CID 13333883
[(R)-(4-chlorophenyl)-phenylmethyl] carbamimidothioate
CID 8830091
(2,4-dichlorophenyl)methyl carbamimidothioate;hydrochloride
CID 12526767
(2S)-2-amino-2-(4-chloro-2-hydroxyphenyl)acetic acid
CID 66510595
2-[butan-2-yl(methyl)amino]-5-chlorobenzenecarboximidamide
CID 62493913
2-butan-2-yloxy-4-chlorobenzenecarboximidamide
CID 63094735
[2-(dimethylamino)-1-phenylethyl] carbamimidothioate;dihydrochloride
CID 21120044

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-hydroxyphenyl)propyl carbamimidothioate?
The IUPAC name of 1-(4-chloro-2-hydroxyphenyl)propyl carbamimidothioate (CID 143471441) is 1-(4-chloro-2-hydroxyphenyl)propyl carbamimidothioate.
What is the SMILES notation for 1-(4-chloro-2-hydroxyphenyl)propyl carbamimidothioate?
The canonical SMILES for 1-(4-chloro-2-hydroxyphenyl)propyl carbamimidothioate is [H]/N=C(\N)SC(CC)c1ccc(Cl)cc1O.
What is the InChIKey of 1-(4-chloro-2-hydroxyphenyl)propyl carbamimidothioate?
The InChIKey is XOGZVFSPFAIHKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2OS/c1-2-9(15-10(12)13)7-4-3-6(11)5-8(7)14/h3-5,9,14H,2H2,1H3,(H3,12,13).
What are the key properties of 1-(4-chloro-2-hydroxyphenyl)propyl carbamimidothioate?
1-(4-chloro-2-hydroxyphenyl)propyl carbamimidothioate has a molecular weight of 244.75 g/mol, XLogP of 3.12, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-hydroxyphenyl)propyl carbamimidothioate is sourced from PubChem (CID 143471441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).