5-chloro-2-(4-propan-2-yloxybutylamino)benzenecarbothioamide

C14H21ClN2OS — CID 106010192

IUPAC5-chloro-2-(4-propan-2-yloxybutylamino)benzenecarbothioamide
SMILESCC(C)OCCCCNc1ccc(Cl)cc1C(N)=S
InChIInChI=1S/C14H21ClN2OS/c1-10(2)18-8-4-3-7-17-13-6-5-11(15)9-12(13)14(16)19/h5-6,9-10,17H,3-4,7-8H2,1-2H3,(H2,16,19)
InChIKeyPEWVINBVUCTKOR-UHFFFAOYSA-N
MW300.86 g/mol
LogP3.59
Rot. Bonds8

About 5-chloro-2-(4-propan-2-yloxybutylamino)benzenecarbothioamide

5-chloro-2-(4-propan-2-yloxybutylamino)benzenecarbothioamide (PubChem CID 106010192) has the molecular formula C14H21ClN2OS and a molecular weight of 300.86 g/mol. Its IUPAC name is 5-chloro-2-(4-propan-2-yloxybutylamino)benzenecarbothioamide.

Molecular Properties

Compound Name5-chloro-2-(4-propan-2-yloxybutylamino)benzenecarbothioamide
PubChem CID106010192
Molecular FormulaC14H21ClN2OS
Molecular Weight300.86 g/mol
Exact Mass300.11
IUPAC Name5-chloro-2-(4-propan-2-yloxybutylamino)benzenecarbothioamide
SMILESCC(C)OCCCCNc1ccc(Cl)cc1C(N)=S
InChIInChI=1S/C14H21ClN2OS/c1-10(2)18-8-4-3-7-17-13-6-5-11(15)9-12(13)14(16)19/h5-6,9-10,17H,3-4,7-8H2,1-2H3,(H2,16,19)
InChIKeyPEWVINBVUCTKOR-UHFFFAOYSA-N
XLogP3.59
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.86
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-(ethylamino)-N-(4-propan-2-yloxybutyl)benzamide
CID 103529977
5-chloro-2-(2-methylsulfanylethylamino)benzenecarbothioamide
CID 63957410
5-chloro-2-[2-(dimethylamino)ethylamino]benzenecarbothioamide
CID 62493997
3-(4-propan-2-yloxybutylamino)pyridazine-4-carbothioamide
CID 106010196
5-chloro-2-[2-(2,2,2-trifluoroethoxy)ethylamino]benzenecarbothioamide
CID 55260697
3,6-dichloro-N-(4-propan-2-yloxybutyl)pyridazin-4-amine
CID 114137195
2-ethylsulfanyl-6-(4-propan-2-yloxybutylamino)benzenecarbothioamide
CID 106010213
5-chloro-2-[(2-methylphenyl)methylamino]benzenecarbothioamide
CID 62492832
4-methoxy-2-(2-propan-2-yloxyethylamino)benzenecarbothioamide
CID 104761774
5-chloro-2-[methyl(2-propan-2-yloxyethyl)amino]benzenecarbothioamide
CID 81056708
5-bromo-2-(4-propan-2-yloxybutylamino)benzoic acid
CID 114136442
5-chloro-N-(2-propan-2-yloxyethyl)-2-(propylamino)benzamide
CID 104765587

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(4-propan-2-yloxybutylamino)benzenecarbothioamide?
The IUPAC name of 5-chloro-2-(4-propan-2-yloxybutylamino)benzenecarbothioamide (CID 106010192) is 5-chloro-2-(4-propan-2-yloxybutylamino)benzenecarbothioamide.
What is the SMILES notation for 5-chloro-2-(4-propan-2-yloxybutylamino)benzenecarbothioamide?
The canonical SMILES for 5-chloro-2-(4-propan-2-yloxybutylamino)benzenecarbothioamide is CC(C)OCCCCNc1ccc(Cl)cc1C(N)=S.
What is the InChIKey of 5-chloro-2-(4-propan-2-yloxybutylamino)benzenecarbothioamide?
The InChIKey is PEWVINBVUCTKOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2OS/c1-10(2)18-8-4-3-7-17-13-6-5-11(15)9-12(13)14(16)19/h5-6,9-10,17H,3-4,7-8H2,1-2H3,(H2,16,19).
What are the key properties of 5-chloro-2-(4-propan-2-yloxybutylamino)benzenecarbothioamide?
5-chloro-2-(4-propan-2-yloxybutylamino)benzenecarbothioamide has a molecular weight of 300.86 g/mol, XLogP of 3.59, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(4-propan-2-yloxybutylamino)benzenecarbothioamide is sourced from PubChem (CID 106010192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).