butyl-[1-[(3-chloro-4-methoxyphenyl)carbamothioyl]piperidin-4-yl]-methylazanium

C18H29ClN3OS+ — CID 4295972

IUPACbutyl-[1-[(3-chloro-4-methoxyphenyl)carbamothioyl]piperidin-4-yl]-methylazanium
SMILESCCCC[NH+](C)C1CCN(C(=S)Nc2ccc(OC)c(Cl)c2)CC1
InChIInChI=1S/C18H28ClN3OS/c1-4-5-10-21(2)15-8-11-22(12-9-15)18(24)20-14-6-7-17(23-3)16(19)13-14/h6-7,13,15H,4-5,8-12H2,1-3H3,(H,20,24)/p+1
InChIKeyDHTDPXYABOTAGJ-UHFFFAOYSA-O
MW370.97 g/mol
LogP2.82
Rot. Bonds6

About butyl-[1-[(3-chloro-4-methoxyphenyl)carbamothioyl]piperidin-4-yl]-methylazanium

butyl-[1-[(3-chloro-4-methoxyphenyl)carbamothioyl]piperidin-4-yl]-methylazanium (PubChem CID 4295972) has the molecular formula C18H29ClN3OS+ and a molecular weight of 370.97 g/mol. Its IUPAC name is butyl-[1-[(3-chloro-4-methoxyphenyl)carbamothioyl]piperidin-4-yl]-methylazanium.

Molecular Properties

Compound Namebutyl-[1-[(3-chloro-4-methoxyphenyl)carbamothioyl]piperidin-4-yl]-methylazanium
PubChem CID4295972
Molecular FormulaC18H29ClN3OS+
Molecular Weight370.97 g/mol
Exact Mass370.17
IUPAC Namebutyl-[1-[(3-chloro-4-methoxyphenyl)carbamothioyl]piperidin-4-yl]-methylazanium
SMILESCCCC[NH+](C)C1CCN(C(=S)Nc2ccc(OC)c(Cl)c2)CC1
InChIInChI=1S/C18H28ClN3OS/c1-4-5-10-21(2)15-8-11-22(12-9-15)18(24)20-14-6-7-17(23-3)16(19)13-14/h6-7,13,15H,4-5,8-12H2,1-3H3,(H,20,24)/p+1
InChIKeyDHTDPXYABOTAGJ-UHFFFAOYSA-O
XLogP2.82
TPSA28.94 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.97
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

butyl-[1-[(4-methoxyphenyl)carbamothioyl]piperidin-4-yl]-methylazanium
CID 4105403
N-(3-chloro-4-methoxyphenyl)-3-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111442952
ethyl 4-[(3-chloro-4-methoxyphenyl)carbamoylamino]piperidine-1-carboxylate
CID 108989901
N-[(3-chloro-4-methoxyphenyl)carbamothioyl]octanamide
CID 4958993
butyl N-(3-chloro-4-methoxyphenyl)carbamate
CID 19174402
1-(3-chloro-4-methoxyphenyl)-3-[3-(2-ethylpiperidin-1-yl)propyl]thiourea
CID 133154550
N-(3-chloro-4-methoxyphenyl)-4-ethylpiperazine-1-carboxamide
CID 108988526
2-butyl-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide
CID 111023202
4-benzyl-N-(3,4-dichlorophenyl)piperidine-1-carbothioamide
CID 3383275
1-N-butyl-1-N'-(3-chloro-4-methoxyphenyl)cyclopropane-1,1-dicarboxamide
CID 108971097
N-(3-chloro-4-methoxyphenyl)butanamide
CID 875969
N-(3-chloro-4-methoxyphenyl)-1-(2-ethylpiperidine-1-carbonyl)cyclopropane-1-carboxamide
CID 108980054

Frequently Asked Questions

What is the IUPAC name of butyl-[1-[(3-chloro-4-methoxyphenyl)carbamothioyl]piperidin-4-yl]-methylazanium?
The IUPAC name of butyl-[1-[(3-chloro-4-methoxyphenyl)carbamothioyl]piperidin-4-yl]-methylazanium (CID 4295972) is butyl-[1-[(3-chloro-4-methoxyphenyl)carbamothioyl]piperidin-4-yl]-methylazanium.
What is the SMILES notation for butyl-[1-[(3-chloro-4-methoxyphenyl)carbamothioyl]piperidin-4-yl]-methylazanium?
The canonical SMILES for butyl-[1-[(3-chloro-4-methoxyphenyl)carbamothioyl]piperidin-4-yl]-methylazanium is CCCC[NH+](C)C1CCN(C(=S)Nc2ccc(OC)c(Cl)c2)CC1.
What is the InChIKey of butyl-[1-[(3-chloro-4-methoxyphenyl)carbamothioyl]piperidin-4-yl]-methylazanium?
The InChIKey is DHTDPXYABOTAGJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H28ClN3OS/c1-4-5-10-21(2)15-8-11-22(12-9-15)18(24)20-14-6-7-17(23-3)16(19)13-14/h6-7,13,15H,4-5,8-12H2,1-3H3,(H,20,24)/p+1.
What are the key properties of butyl-[1-[(3-chloro-4-methoxyphenyl)carbamothioyl]piperidin-4-yl]-methylazanium?
butyl-[1-[(3-chloro-4-methoxyphenyl)carbamothioyl]piperidin-4-yl]-methylazanium has a molecular weight of 370.97 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-[1-[(3-chloro-4-methoxyphenyl)carbamothioyl]piperidin-4-yl]-methylazanium is sourced from PubChem (CID 4295972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).