2-bromo-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzenecarbothioamide

C14H20BrN3OS — CID 107278204

IUPAC2-bromo-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzenecarbothioamide
SMILESNC(=S)c1ccc(N2CCCN(CCO)CC2)cc1Br
InChIInChI=1S/C14H20BrN3OS/c15-13-10-11(2-3-12(13)14(16)20)18-5-1-4-17(6-7-18)8-9-19/h2-3,10,19H,1,4-9H2,(H2,16,20)
InChIKeyNUJYDZZNOXKYIW-UHFFFAOYSA-N
MW358.31 g/mol
LogP1.59
Rot. Bonds4

About 2-bromo-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzenecarbothioamide

2-bromo-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzenecarbothioamide (PubChem CID 107278204) has the molecular formula C14H20BrN3OS and a molecular weight of 358.31 g/mol. Its IUPAC name is 2-bromo-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzenecarbothioamide
PubChem CID107278204
Molecular FormulaC14H20BrN3OS
Molecular Weight358.31 g/mol
Exact Mass357.05
IUPAC Name2-bromo-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzenecarbothioamide
SMILESNC(=S)c1ccc(N2CCCN(CCO)CC2)cc1Br
InChIInChI=1S/C14H20BrN3OS/c15-13-10-11(2-3-12(13)14(16)20)18-5-1-4-17(6-7-18)8-9-19/h2-3,10,19H,1,4-9H2,(H2,16,20)
InChIKeyNUJYDZZNOXKYIW-UHFFFAOYSA-N
XLogP1.59
TPSA52.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.31
LogP ≤ 51.59
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-bromo-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzonitrile
CID 107276841
2-bromo-4-thiomorpholin-4-ylbenzenecarbothioamide
CID 107277311
2-bromo-4-(4-propan-2-ylpiperazin-1-yl)benzenecarbothioamide
CID 107277398
2-[4-(3-amino-4-methylphenyl)-1,4-diazepan-1-yl]ethanol
CID 107213976
2-amino-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzenesulfonamide
CID 107213964
2-bromo-4-(4-tert-butylazepan-1-yl)benzenecarbothioamide
CID 107277858
2-bromo-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)benzenecarbothioamide
CID 107277783
2-[4-(4-bromophenyl)piperazin-1-yl]ethanol
CID 82124353
2-bromo-4-(3-hydroxypyrrolidin-1-yl)benzenecarbothioamide
CID 107277757
2-amino-4-[4-(2-hydroxyethyl)piperazin-1-yl]benzoic acid
CID 104500037
2,3-difluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]benzenecarbothioamide
CID 107934573
4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzenecarboximidamide
CID 107223259

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzenecarbothioamide?
The IUPAC name of 2-bromo-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzenecarbothioamide (CID 107278204) is 2-bromo-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzenecarbothioamide.
What is the SMILES notation for 2-bromo-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzenecarbothioamide?
The canonical SMILES for 2-bromo-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzenecarbothioamide is NC(=S)c1ccc(N2CCCN(CCO)CC2)cc1Br.
What is the InChIKey of 2-bromo-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzenecarbothioamide?
The InChIKey is NUJYDZZNOXKYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3OS/c15-13-10-11(2-3-12(13)14(16)20)18-5-1-4-17(6-7-18)8-9-19/h2-3,10,19H,1,4-9H2,(H2,16,20).
What are the key properties of 2-bromo-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzenecarbothioamide?
2-bromo-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzenecarbothioamide has a molecular weight of 358.31 g/mol, XLogP of 1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzenecarbothioamide is sourced from PubChem (CID 107278204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).