2-chloro-4-(3-hydroxypropylsulfanyl)benzenecarboximidamide

C10H13ClN2OS — CID 66114956

IUPAC2-chloro-4-(3-hydroxypropylsulfanyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(SCCCO)cc1Cl
InChIInChI=1S/C10H13ClN2OS/c11-9-6-7(15-5-1-4-14)2-3-8(9)10(12)13/h2-3,6,14H,1,4-5H2,(H3,12,13)
InChIKeyRIZGMJZBGPQDKP-UHFFFAOYSA-N
MW244.75 g/mol
LogP2.10
Rot. Bonds5

About 2-chloro-4-(3-hydroxypropylsulfanyl)benzenecarboximidamide

2-chloro-4-(3-hydroxypropylsulfanyl)benzenecarboximidamide (PubChem CID 66114956) has the molecular formula C10H13ClN2OS and a molecular weight of 244.75 g/mol. Its IUPAC name is 2-chloro-4-(3-hydroxypropylsulfanyl)benzenecarboximidamide.

Molecular Properties

Compound Name2-chloro-4-(3-hydroxypropylsulfanyl)benzenecarboximidamide
PubChem CID66114956
Molecular FormulaC10H13ClN2OS
Molecular Weight244.75 g/mol
Exact Mass244.04
IUPAC Name2-chloro-4-(3-hydroxypropylsulfanyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(SCCCO)cc1Cl
InChIInChI=1S/C10H13ClN2OS/c11-9-6-7(15-5-1-4-14)2-3-8(9)10(12)13/h2-3,6,14H,1,4-5H2,(H3,12,13)
InChIKeyRIZGMJZBGPQDKP-UHFFFAOYSA-N
XLogP2.10
TPSA70.10 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.75
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-carbamimidoyl-3-chlorophenyl)sulfanyl-N,N-dimethylacetamide
CID 114233793
5-(3-hydroxypropylsulfanyl)pyridine-2-carboximidamide
CID 115490174
3-(3-chloro-4-methoxyphenyl)sulfanylpropan-1-ol
CID 117033419
4-(3-bromophenyl)sulfanyl-2-chlorobenzenecarboximidamide
CID 55152641
2-bromo-4-propylsulfanylbenzenecarboximidamide
CID 107279933
2-chloro-4-fluorobenzenecarboximidamide
CID 3626359
2-chloro-4-(6-hydroxyhexylsulfanyl)phenol
CID 19745479
2-chloro-4-(4-nitrophenyl)sulfanylbenzenecarboximidamide
CID 62948556
2-chloro-4-[2-hydroxyethyl(methyl)amino]benzenecarboximidamide
CID 62948368
2-chloro-4-hexoxybenzenecarboximidamide
CID 62948385
1-[2-amino-4-(3-hydroxypropylsulfanyl)phenyl]ethanone
CID 104529484
2-chloro-4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]benzenecarboximidamide
CID 107480241

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(3-hydroxypropylsulfanyl)benzenecarboximidamide?
The IUPAC name of 2-chloro-4-(3-hydroxypropylsulfanyl)benzenecarboximidamide (CID 66114956) is 2-chloro-4-(3-hydroxypropylsulfanyl)benzenecarboximidamide.
What is the SMILES notation for 2-chloro-4-(3-hydroxypropylsulfanyl)benzenecarboximidamide?
The canonical SMILES for 2-chloro-4-(3-hydroxypropylsulfanyl)benzenecarboximidamide is [H]/N=C(\N)c1ccc(SCCCO)cc1Cl.
What is the InChIKey of 2-chloro-4-(3-hydroxypropylsulfanyl)benzenecarboximidamide?
The InChIKey is RIZGMJZBGPQDKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2OS/c11-9-6-7(15-5-1-4-14)2-3-8(9)10(12)13/h2-3,6,14H,1,4-5H2,(H3,12,13).
What are the key properties of 2-chloro-4-(3-hydroxypropylsulfanyl)benzenecarboximidamide?
2-chloro-4-(3-hydroxypropylsulfanyl)benzenecarboximidamide has a molecular weight of 244.75 g/mol, XLogP of 2.10, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(3-hydroxypropylsulfanyl)benzenecarboximidamide is sourced from PubChem (CID 66114956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).