2-chloro-4-(methanethioylamino)benzoic acid;1-methyl-4-pyridin-3-ylpiperazine

C18H21ClN4O2S — CID 177332553

IUPAC2-chloro-4-(methanethioylamino)benzoic acid;1-methyl-4-pyridin-3-ylpiperazine
SMILESCN1CCN(c2cccnc2)CC1.O=C(O)c1ccc(NC=S)cc1Cl
InChIInChI=1S/C10H15N3.C8H6ClNO2S/c1-12-5-7-13(8-6-12)10-3-2-4-11-9-10;9-7-3-5(10-4-13)1-2-6(7)8(11)12/h2-4,9H,5-8H2,1H3;1-4H,(H,10,13)(H,11,12)
InChIKeyMXNBEQNQAKJSGX-UHFFFAOYSA-N
MW392.91 g/mol
LogP3.24
Rot. Bonds4

About 2-chloro-4-(methanethioylamino)benzoic acid;1-methyl-4-pyridin-3-ylpiperazine

2-chloro-4-(methanethioylamino)benzoic acid;1-methyl-4-pyridin-3-ylpiperazine (PubChem CID 177332553) has the molecular formula C18H21ClN4O2S and a molecular weight of 392.91 g/mol. Its IUPAC name is 2-chloro-4-(methanethioylamino)benzoic acid;1-methyl-4-pyridin-3-ylpiperazine.

Molecular Properties

Compound Name2-chloro-4-(methanethioylamino)benzoic acid;1-methyl-4-pyridin-3-ylpiperazine
PubChem CID177332553
Molecular FormulaC18H21ClN4O2S
Molecular Weight392.91 g/mol
Exact Mass392.11
IUPAC Name2-chloro-4-(methanethioylamino)benzoic acid;1-methyl-4-pyridin-3-ylpiperazine
SMILESCN1CCN(c2cccnc2)CC1.O=C(O)c1ccc(NC=S)cc1Cl
InChIInChI=1S/C10H15N3.C8H6ClNO2S/c1-12-5-7-13(8-6-12)10-3-2-4-11-9-10;9-7-3-5(10-4-13)1-2-6(7)8(11)12/h2-4,9H,5-8H2,1H3;1-4H,(H,10,13)(H,11,12)
InChIKeyMXNBEQNQAKJSGX-UHFFFAOYSA-N
XLogP3.24
TPSA68.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.91
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-(methanethioylamino)benzoic acid
CID 177332545
ethane;1-methyl-4-pyridin-3-ylpiperazine
CID 144911309
2-chloro-4-(pyridin-3-ylmethylamino)benzoic acid
CID 16767368
1-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridin-3-ylurea
CID 48759640
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(pyridin-3-ylmethylamino)acetamide
CID 108999433
methyl 2-chloro-4-(4-methylpiperazin-1-yl)benzoate
CID 122129607
4-[4-(4-methylpiperazin-1-yl)phenyl]-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 113108617
5-(4-methylpiperazin-1-yl)pyridine-3-carboxylic acid;trihydrochloride
CID 90489074
[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]carbamic acid
CID 141195641
N-[4-(4-methylpiperazin-1-yl)phenyl]-4-oxo-4-pyridin-3-ylbutanamide
CID 110425405
1-(2-chloro-4-phenylphenyl)-4-pyridin-3-ylpiperazine
CID 59446270
1-N'-[4-(4-methylpiperazin-1-yl)phenyl]-1-N-(pyridin-3-ylmethyl)cyclopropane-1,1-dicarboxamide
CID 108976889

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(methanethioylamino)benzoic acid;1-methyl-4-pyridin-3-ylpiperazine?
The IUPAC name of 2-chloro-4-(methanethioylamino)benzoic acid;1-methyl-4-pyridin-3-ylpiperazine (CID 177332553) is 2-chloro-4-(methanethioylamino)benzoic acid;1-methyl-4-pyridin-3-ylpiperazine.
What is the SMILES notation for 2-chloro-4-(methanethioylamino)benzoic acid;1-methyl-4-pyridin-3-ylpiperazine?
The canonical SMILES for 2-chloro-4-(methanethioylamino)benzoic acid;1-methyl-4-pyridin-3-ylpiperazine is CN1CCN(c2cccnc2)CC1.O=C(O)c1ccc(NC=S)cc1Cl.
What is the InChIKey of 2-chloro-4-(methanethioylamino)benzoic acid;1-methyl-4-pyridin-3-ylpiperazine?
The InChIKey is MXNBEQNQAKJSGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3.C8H6ClNO2S/c1-12-5-7-13(8-6-12)10-3-2-4-11-9-10;9-7-3-5(10-4-13)1-2-6(7)8(11)12/h2-4,9H,5-8H2,1H3;1-4H,(H,10,13)(H,11,12).
What are the key properties of 2-chloro-4-(methanethioylamino)benzoic acid;1-methyl-4-pyridin-3-ylpiperazine?
2-chloro-4-(methanethioylamino)benzoic acid;1-methyl-4-pyridin-3-ylpiperazine has a molecular weight of 392.91 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(methanethioylamino)benzoic acid;1-methyl-4-pyridin-3-ylpiperazine is sourced from PubChem (CID 177332553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).