4-chloro-2-[[1-(dimethylamino)cyclobutyl]methylamino]benzenecarbothioamide

C14H20ClN3S — CID 105418100

IUPAC4-chloro-2-[[1-(dimethylamino)cyclobutyl]methylamino]benzenecarbothioamide
SMILESCN(C)C1(CNc2cc(Cl)ccc2C(N)=S)CCC1
InChIInChI=1S/C14H20ClN3S/c1-18(2)14(6-3-7-14)9-17-12-8-10(15)4-5-11(12)13(16)19/h4-5,8,17H,3,6-7,9H2,1-2H3,(H2,16,19)
InChIKeyCVPDCTRYMIGGNO-UHFFFAOYSA-N
MW297.86 g/mol
LogP2.87
Rot. Bonds5

About 4-chloro-2-[[1-(dimethylamino)cyclobutyl]methylamino]benzenecarbothioamide

4-chloro-2-[[1-(dimethylamino)cyclobutyl]methylamino]benzenecarbothioamide (PubChem CID 105418100) has the molecular formula C14H20ClN3S and a molecular weight of 297.86 g/mol. Its IUPAC name is 4-chloro-2-[[1-(dimethylamino)cyclobutyl]methylamino]benzenecarbothioamide.

Molecular Properties

Compound Name4-chloro-2-[[1-(dimethylamino)cyclobutyl]methylamino]benzenecarbothioamide
PubChem CID105418100
Molecular FormulaC14H20ClN3S
Molecular Weight297.86 g/mol
Exact Mass297.11
IUPAC Name4-chloro-2-[[1-(dimethylamino)cyclobutyl]methylamino]benzenecarbothioamide
SMILESCN(C)C1(CNc2cc(Cl)ccc2C(N)=S)CCC1
InChIInChI=1S/C14H20ClN3S/c1-18(2)14(6-3-7-14)9-17-12-8-10(15)4-5-11(12)13(16)19/h4-5,8,17H,3,6-7,9H2,1-2H3,(H2,16,19)
InChIKeyCVPDCTRYMIGGNO-UHFFFAOYSA-N
XLogP2.87
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.86
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-(2,2-dimethylpropylamino)benzenecarbothioamide
CID 63082011
4-chloro-2-[[2-(dimethylamino)-2-methylpropyl]amino]benzenecarbothioamide
CID 63093509
2-[[1-(dimethylamino)cyclobutyl]methylamino]-6-methylpyridine-3-carbothioamide
CID 105418066
4-[[1-(dimethylamino)cyclopentyl]methylamino]-3-fluorobenzenecarbothioamide
CID 83121698
4-chloro-2-(2,2-dimethylhydrazinyl)benzenecarbothioamide
CID 83016390
5-amino-2-[[1-(dimethylamino)cyclobutyl]methylamino]benzamide
CID 105420168
1-[(2-carbamoyl-5-chloroanilino)methyl]cyclobutane-1-carboxylic acid
CID 113311118
4-[[1-(dimethylamino)cyclobutyl]methylamino]-3,5-difluorobenzenecarbothioamide
CID 105418069
4-chloro-2-[(2-methylcyclohexyl)methylamino]benzenecarbothioamide
CID 55225378
2-(2-carbamothioyl-5-chloroanilino)acetamide
CID 63083530
2-[(4-bromophenyl)methylamino]-4-chlorobenzenecarbothioamide
CID 63082341
4-chloro-2-(3-methylbutylamino)benzenecarbothioamide
CID 63083542

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[1-(dimethylamino)cyclobutyl]methylamino]benzenecarbothioamide?
The IUPAC name of 4-chloro-2-[[1-(dimethylamino)cyclobutyl]methylamino]benzenecarbothioamide (CID 105418100) is 4-chloro-2-[[1-(dimethylamino)cyclobutyl]methylamino]benzenecarbothioamide.
What is the SMILES notation for 4-chloro-2-[[1-(dimethylamino)cyclobutyl]methylamino]benzenecarbothioamide?
The canonical SMILES for 4-chloro-2-[[1-(dimethylamino)cyclobutyl]methylamino]benzenecarbothioamide is CN(C)C1(CNc2cc(Cl)ccc2C(N)=S)CCC1.
What is the InChIKey of 4-chloro-2-[[1-(dimethylamino)cyclobutyl]methylamino]benzenecarbothioamide?
The InChIKey is CVPDCTRYMIGGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3S/c1-18(2)14(6-3-7-14)9-17-12-8-10(15)4-5-11(12)13(16)19/h4-5,8,17H,3,6-7,9H2,1-2H3,(H2,16,19).
What are the key properties of 4-chloro-2-[[1-(dimethylamino)cyclobutyl]methylamino]benzenecarbothioamide?
4-chloro-2-[[1-(dimethylamino)cyclobutyl]methylamino]benzenecarbothioamide has a molecular weight of 297.86 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[1-(dimethylamino)cyclobutyl]methylamino]benzenecarbothioamide is sourced from PubChem (CID 105418100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).