5-bromo-2-(2-methoxypropylamino)benzenecarbothioamide

C11H15BrN2OS — CID 102698271

IUPAC5-bromo-2-(2-methoxypropylamino)benzenecarbothioamide
SMILESCOC(C)CNc1ccc(Br)cc1C(N)=S
InChIInChI=1S/C11H15BrN2OS/c1-7(15-2)6-14-10-4-3-8(12)5-9(10)11(13)16/h3-5,7,14H,6H2,1-2H3,(H2,13,16)
InChIKeyZFCVCEGWVFBKPB-UHFFFAOYSA-N
MW303.23 g/mol
LogP2.53
Rot. Bonds5

About 5-bromo-2-(2-methoxypropylamino)benzenecarbothioamide

5-bromo-2-(2-methoxypropylamino)benzenecarbothioamide (PubChem CID 102698271) has the molecular formula C11H15BrN2OS and a molecular weight of 303.23 g/mol. Its IUPAC name is 5-bromo-2-(2-methoxypropylamino)benzenecarbothioamide.

Molecular Properties

Compound Name5-bromo-2-(2-methoxypropylamino)benzenecarbothioamide
PubChem CID102698271
Molecular FormulaC11H15BrN2OS
Molecular Weight303.23 g/mol
Exact Mass302.01
IUPAC Name5-bromo-2-(2-methoxypropylamino)benzenecarbothioamide
SMILESCOC(C)CNc1ccc(Br)cc1C(N)=S
InChIInChI=1S/C11H15BrN2OS/c1-7(15-2)6-14-10-4-3-8(12)5-9(10)11(13)16/h3-5,7,14H,6H2,1-2H3,(H2,13,16)
InChIKeyZFCVCEGWVFBKPB-UHFFFAOYSA-N
XLogP2.53
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.23
LogP ≤ 52.53
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

2-(2-methoxypropylamino)-5-methylbenzenecarbothioamide
CID 107929339
5-bromo-2-(propylamino)benzenecarbothioamide
CID 114891112
methyl 2-(4-bromo-2-carbamothioylanilino)-4-methylpentanoate
CID 114891617
N-(4-bromo-2-carbamothioylphenyl)-2-methylpropanamide
CID 82703957
5-bromo-2-[2-(2,2-difluoroethoxy)ethylamino]benzenecarbothioamide
CID 114127801
5-bromo-2-(propan-2-ylsulfonylamino)benzenecarbothioamide
CID 82704270
5-bromo-2-[2-(3-methoxyphenyl)ethylamino]benzenecarbothioamide
CID 107854640
4-(aminomethyl)-2-bromo-N-(2-methoxypropyl)aniline
CID 102694579
1-(4-bromo-2-carbamothioylphenyl)-3-propan-2-ylurea
CID 82703964
2-(2,3-dimethoxypropylamino)-5-methylbenzenecarbothioamide
CID 114100257
5-bromo-2-(3-methoxyanilino)benzenecarbothioamide
CID 114891258
N-(4-bromo-2-carbamothioylphenyl)-3-methoxypropanamide
CID 82703652

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2-methoxypropylamino)benzenecarbothioamide?
The IUPAC name of 5-bromo-2-(2-methoxypropylamino)benzenecarbothioamide (CID 102698271) is 5-bromo-2-(2-methoxypropylamino)benzenecarbothioamide.
What is the SMILES notation for 5-bromo-2-(2-methoxypropylamino)benzenecarbothioamide?
The canonical SMILES for 5-bromo-2-(2-methoxypropylamino)benzenecarbothioamide is COC(C)CNc1ccc(Br)cc1C(N)=S.
What is the InChIKey of 5-bromo-2-(2-methoxypropylamino)benzenecarbothioamide?
The InChIKey is ZFCVCEGWVFBKPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2OS/c1-7(15-2)6-14-10-4-3-8(12)5-9(10)11(13)16/h3-5,7,14H,6H2,1-2H3,(H2,13,16).
What are the key properties of 5-bromo-2-(2-methoxypropylamino)benzenecarbothioamide?
5-bromo-2-(2-methoxypropylamino)benzenecarbothioamide has a molecular weight of 303.23 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2-methoxypropylamino)benzenecarbothioamide is sourced from PubChem (CID 102698271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).