2-bromo-4-[1-(diethylamino)propan-2-ylamino]benzenecarbothioamide

C14H22BrN3S — CID 107277683

IUPAC2-bromo-4-[1-(diethylamino)propan-2-ylamino]benzenecarbothioamide
SMILESCCN(CC)CC(C)Nc1ccc(C(N)=S)c(Br)c1
InChIInChI=1S/C14H22BrN3S/c1-4-18(5-2)9-10(3)17-11-6-7-12(14(16)19)13(15)8-11/h6-8,10,17H,4-5,9H2,1-3H3,(H2,16,19)
InChIKeyZTQNQJFDLXDOSU-UHFFFAOYSA-N
MW344.32 g/mol
LogP3.23
Rot. Bonds7

About 2-bromo-4-[1-(diethylamino)propan-2-ylamino]benzenecarbothioamide

2-bromo-4-[1-(diethylamino)propan-2-ylamino]benzenecarbothioamide (PubChem CID 107277683) has the molecular formula C14H22BrN3S and a molecular weight of 344.32 g/mol. Its IUPAC name is 2-bromo-4-[1-(diethylamino)propan-2-ylamino]benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-4-[1-(diethylamino)propan-2-ylamino]benzenecarbothioamide
PubChem CID107277683
Molecular FormulaC14H22BrN3S
Molecular Weight344.32 g/mol
Exact Mass343.07
IUPAC Name2-bromo-4-[1-(diethylamino)propan-2-ylamino]benzenecarbothioamide
SMILESCCN(CC)CC(C)Nc1ccc(C(N)=S)c(Br)c1
InChIInChI=1S/C14H22BrN3S/c1-4-18(5-2)9-10(3)17-11-6-7-12(14(16)19)13(15)8-11/h6-8,10,17H,4-5,9H2,1-3H3,(H2,16,19)
InChIKeyZTQNQJFDLXDOSU-UHFFFAOYSA-N
XLogP3.23
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 53.23
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-[1-(diethylamino)propan-2-ylamino]pyridine-2-carbothioamide
CID 62926107
2-bromo-4-(2-methylbutylamino)benzenecarbothioamide
CID 107277738
2-bromo-4-[4-(furan-2-yl)butan-2-ylamino]benzenecarbothioamide
CID 107277559
4-(butan-2-ylamino)-2-fluorobenzenecarbothioamide
CID 115367722
2-bromo-4-(tert-butylamino)benzenecarbothioamide
CID 107277140
2-bromo-4-[2-(3-methylbutoxy)ethylamino]benzenecarbothioamide
CID 107277670
2-methyl-4-(5-methylhexan-2-ylamino)benzenecarbothioamide
CID 81277688
4-(hexan-2-ylamino)-2-methylbenzenecarbothioamide
CID 81276365
2-(3-bromo-4-carbamothioylanilino)-N-ethyl-N-methylacetamide
CID 114132816
4-[4-(dimethylamino)butan-2-ylamino]-2-methylbenzenecarbothioamide
CID 81276489
2-bromo-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]benzenecarbothioamide
CID 107277529
2-methyl-4-(pentan-3-ylamino)benzenecarbothioamide
CID 81279004

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[1-(diethylamino)propan-2-ylamino]benzenecarbothioamide?
The IUPAC name of 2-bromo-4-[1-(diethylamino)propan-2-ylamino]benzenecarbothioamide (CID 107277683) is 2-bromo-4-[1-(diethylamino)propan-2-ylamino]benzenecarbothioamide.
What is the SMILES notation for 2-bromo-4-[1-(diethylamino)propan-2-ylamino]benzenecarbothioamide?
The canonical SMILES for 2-bromo-4-[1-(diethylamino)propan-2-ylamino]benzenecarbothioamide is CCN(CC)CC(C)Nc1ccc(C(N)=S)c(Br)c1.
What is the InChIKey of 2-bromo-4-[1-(diethylamino)propan-2-ylamino]benzenecarbothioamide?
The InChIKey is ZTQNQJFDLXDOSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN3S/c1-4-18(5-2)9-10(3)17-11-6-7-12(14(16)19)13(15)8-11/h6-8,10,17H,4-5,9H2,1-3H3,(H2,16,19).
What are the key properties of 2-bromo-4-[1-(diethylamino)propan-2-ylamino]benzenecarbothioamide?
2-bromo-4-[1-(diethylamino)propan-2-ylamino]benzenecarbothioamide has a molecular weight of 344.32 g/mol, XLogP of 3.23, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[1-(diethylamino)propan-2-ylamino]benzenecarbothioamide is sourced from PubChem (CID 107277683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).