3-bromo-4-[(1-hydroxycyclopentyl)methyl-methylamino]benzenecarbothioamide

C14H19BrN2OS — CID 114949454

IUPAC3-bromo-4-[(1-hydroxycyclopentyl)methyl-methylamino]benzenecarbothioamide
SMILESCN(CC1(O)CCCC1)c1ccc(C(N)=S)cc1Br
InChIInChI=1S/C14H19BrN2OS/c1-17(9-14(18)6-2-3-7-14)12-5-4-10(13(16)19)8-11(12)15/h4-5,8,18H,2-3,6-7,9H2,1H3,(H2,16,19)
InChIKeyZBWSZGXMRWBBRK-UHFFFAOYSA-N
MW343.29 g/mol
LogP2.82
Rot. Bonds4

About 3-bromo-4-[(1-hydroxycyclopentyl)methyl-methylamino]benzenecarbothioamide

3-bromo-4-[(1-hydroxycyclopentyl)methyl-methylamino]benzenecarbothioamide (PubChem CID 114949454) has the molecular formula C14H19BrN2OS and a molecular weight of 343.29 g/mol. Its IUPAC name is 3-bromo-4-[(1-hydroxycyclopentyl)methyl-methylamino]benzenecarbothioamide.

Molecular Properties

Compound Name3-bromo-4-[(1-hydroxycyclopentyl)methyl-methylamino]benzenecarbothioamide
PubChem CID114949454
Molecular FormulaC14H19BrN2OS
Molecular Weight343.29 g/mol
Exact Mass342.04
IUPAC Name3-bromo-4-[(1-hydroxycyclopentyl)methyl-methylamino]benzenecarbothioamide
SMILESCN(CC1(O)CCCC1)c1ccc(C(N)=S)cc1Br
InChIInChI=1S/C14H19BrN2OS/c1-17(9-14(18)6-2-3-7-14)12-5-4-10(13(16)19)8-11(12)15/h4-5,8,18H,2-3,6-7,9H2,1H3,(H2,16,19)
InChIKeyZBWSZGXMRWBBRK-UHFFFAOYSA-N
XLogP2.82
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.29
LogP ≤ 52.82
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

1-[3-bromo-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]phenyl]ethanone
CID 114949944
3-bromo-4-[methyl(3,3,3-trifluoropropyl)amino]benzenecarbothioamide
CID 82804762
3-bromo-4-[5-hydroxypentyl(methyl)amino]benzenecarbothioamide
CID 107199792
methyl 3-(2-bromo-4-carbamothioyl-N-methylanilino)propanoate
CID 82804934
1-[(2-amino-5-bromo-N-methylanilino)methyl]cyclopentan-1-ol
CID 114947477
3-bromo-4-[(2-hydroxy-3-methoxypropyl)-methylamino]benzenecarbothioamide
CID 82804546
4-bromo-N'-hydroxy-2-[(1-hydroxycyclopentyl)methyl-methylamino]benzenecarboximidamide
CID 114949643
3-[(1-hydroxycyclopentyl)methyl-methylsulfamoyl]benzenecarbothioamide
CID 114949421
3-bromo-4-[methyl(thiolan-3-yl)amino]benzenecarbothioamide
CID 82804712
1-[[2-(aminomethyl)-4-chloro-N-methylanilino]methyl]cyclopentan-1-ol
CID 114947842
3-bromo-4-[cyclopropyl(2-methoxyethyl)amino]benzenecarbothioamide
CID 82804244
3-bromo-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzonitrile
CID 114949327

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(1-hydroxycyclopentyl)methyl-methylamino]benzenecarbothioamide?
The IUPAC name of 3-bromo-4-[(1-hydroxycyclopentyl)methyl-methylamino]benzenecarbothioamide (CID 114949454) is 3-bromo-4-[(1-hydroxycyclopentyl)methyl-methylamino]benzenecarbothioamide.
What is the SMILES notation for 3-bromo-4-[(1-hydroxycyclopentyl)methyl-methylamino]benzenecarbothioamide?
The canonical SMILES for 3-bromo-4-[(1-hydroxycyclopentyl)methyl-methylamino]benzenecarbothioamide is CN(CC1(O)CCCC1)c1ccc(C(N)=S)cc1Br.
What is the InChIKey of 3-bromo-4-[(1-hydroxycyclopentyl)methyl-methylamino]benzenecarbothioamide?
The InChIKey is ZBWSZGXMRWBBRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2OS/c1-17(9-14(18)6-2-3-7-14)12-5-4-10(13(16)19)8-11(12)15/h4-5,8,18H,2-3,6-7,9H2,1H3,(H2,16,19).
What are the key properties of 3-bromo-4-[(1-hydroxycyclopentyl)methyl-methylamino]benzenecarbothioamide?
3-bromo-4-[(1-hydroxycyclopentyl)methyl-methylamino]benzenecarbothioamide has a molecular weight of 343.29 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(1-hydroxycyclopentyl)methyl-methylamino]benzenecarbothioamide is sourced from PubChem (CID 114949454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).