2-chloro-4-[(4-ethylmorpholin-2-yl)methylamino]benzenecarbothioamide

C14H20ClN3OS — CID 114400165

IUPAC2-chloro-4-[(4-ethylmorpholin-2-yl)methylamino]benzenecarbothioamide
SMILESCCN1CCOC(CNc2ccc(C(N)=S)c(Cl)c2)C1
InChIInChI=1S/C14H20ClN3OS/c1-2-18-5-6-19-11(9-18)8-17-10-3-4-12(14(16)20)13(15)7-10/h3-4,7,11,17H,2,5-6,8-9H2,1H3,(H2,16,20)
InChIKeyLTILCZMVRXRPSW-UHFFFAOYSA-N
MW313.85 g/mol
LogP2.11
Rot. Bonds5

About 2-chloro-4-[(4-ethylmorpholin-2-yl)methylamino]benzenecarbothioamide

2-chloro-4-[(4-ethylmorpholin-2-yl)methylamino]benzenecarbothioamide (PubChem CID 114400165) has the molecular formula C14H20ClN3OS and a molecular weight of 313.85 g/mol. Its IUPAC name is 2-chloro-4-[(4-ethylmorpholin-2-yl)methylamino]benzenecarbothioamide.

Molecular Properties

Compound Name2-chloro-4-[(4-ethylmorpholin-2-yl)methylamino]benzenecarbothioamide
PubChem CID114400165
Molecular FormulaC14H20ClN3OS
Molecular Weight313.85 g/mol
Exact Mass313.10
IUPAC Name2-chloro-4-[(4-ethylmorpholin-2-yl)methylamino]benzenecarbothioamide
SMILESCCN1CCOC(CNc2ccc(C(N)=S)c(Cl)c2)C1
InChIInChI=1S/C14H20ClN3OS/c1-2-18-5-6-19-11(9-18)8-17-10-3-4-12(14(16)20)13(15)7-10/h3-4,7,11,17H,2,5-6,8-9H2,1H3,(H2,16,20)
InChIKeyLTILCZMVRXRPSW-UHFFFAOYSA-N
XLogP2.11
TPSA50.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.85
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-(1,4-dioxan-2-ylmethylamino)benzenecarbothioamide
CID 62947117
4-[(4-ethylmorpholin-2-yl)methylamino]benzamide
CID 79166709
4-bromo-N-[(4-ethylmorpholin-2-yl)methyl]-3-methylaniline
CID 79165325
N-[(4-ethylmorpholin-2-yl)methyl]-4-methoxy-3-methylaniline
CID 79166344
2,4,6-trichloro-N-[(4-ethylmorpholin-2-yl)methyl]aniline
CID 79164415
4-chloro-2-[(4-ethylmorpholin-2-yl)methylamino]benzoic acid
CID 114401232
N-[(4-ethylmorpholin-2-yl)methyl]-3-fluoroaniline
CID 79166710
N-[(4-ethylmorpholin-2-yl)methyl]-4-propylaniline
CID 79166530
N-[(4-ethylmorpholin-2-yl)methyl]pyridin-4-amine
CID 114400660
2-chloro-N-[(4-ethylmorpholin-2-yl)methyl]-4-fluoroaniline
CID 79164853
N-[(4-ethylmorpholin-2-yl)methyl]-3,4,5-trifluoroaniline
CID 79165761
2-[(4-ethylmorpholin-2-yl)methylamino]pyridine-3-carboxamide
CID 115619041

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(4-ethylmorpholin-2-yl)methylamino]benzenecarbothioamide?
The IUPAC name of 2-chloro-4-[(4-ethylmorpholin-2-yl)methylamino]benzenecarbothioamide (CID 114400165) is 2-chloro-4-[(4-ethylmorpholin-2-yl)methylamino]benzenecarbothioamide.
What is the SMILES notation for 2-chloro-4-[(4-ethylmorpholin-2-yl)methylamino]benzenecarbothioamide?
The canonical SMILES for 2-chloro-4-[(4-ethylmorpholin-2-yl)methylamino]benzenecarbothioamide is CCN1CCOC(CNc2ccc(C(N)=S)c(Cl)c2)C1.
What is the InChIKey of 2-chloro-4-[(4-ethylmorpholin-2-yl)methylamino]benzenecarbothioamide?
The InChIKey is LTILCZMVRXRPSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3OS/c1-2-18-5-6-19-11(9-18)8-17-10-3-4-12(14(16)20)13(15)7-10/h3-4,7,11,17H,2,5-6,8-9H2,1H3,(H2,16,20).
What are the key properties of 2-chloro-4-[(4-ethylmorpholin-2-yl)methylamino]benzenecarbothioamide?
2-chloro-4-[(4-ethylmorpholin-2-yl)methylamino]benzenecarbothioamide has a molecular weight of 313.85 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(4-ethylmorpholin-2-yl)methylamino]benzenecarbothioamide is sourced from PubChem (CID 114400165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).