4-(4-bromobutoxy)-N'-methylsulfanylbenzenecarboximidamide

C12H17BrN2OS — CID 144860221

IUPAC4-(4-bromobutoxy)-N'-methylsulfanylbenzenecarboximidamide
SMILESCS/N=C(\N)c1ccc(OCCCCBr)cc1
InChIInChI=1S/C12H17BrN2OS/c1-17-15-12(14)10-4-6-11(7-5-10)16-9-3-2-8-13/h4-7H,2-3,8-9H2,1H3,(H2,14,15)
InChIKeySIKSSUNLPPRBOL-UHFFFAOYSA-N
MW317.25 g/mol
LogP3.22
Rot. Bonds7

About 4-(4-bromobutoxy)-N'-methylsulfanylbenzenecarboximidamide

4-(4-bromobutoxy)-N'-methylsulfanylbenzenecarboximidamide (PubChem CID 144860221) has the molecular formula C12H17BrN2OS and a molecular weight of 317.25 g/mol. Its IUPAC name is 4-(4-bromobutoxy)-N'-methylsulfanylbenzenecarboximidamide.

Molecular Properties

Compound Name4-(4-bromobutoxy)-N'-methylsulfanylbenzenecarboximidamide
PubChem CID144860221
Molecular FormulaC12H17BrN2OS
Molecular Weight317.25 g/mol
Exact Mass316.02
IUPAC Name4-(4-bromobutoxy)-N'-methylsulfanylbenzenecarboximidamide
SMILESCS/N=C(\N)c1ccc(OCCCCBr)cc1
InChIInChI=1S/C12H17BrN2OS/c1-17-15-12(14)10-4-6-11(7-5-10)16-9-3-2-8-13/h4-7H,2-3,8-9H2,1H3,(H2,14,15)
InChIKeySIKSSUNLPPRBOL-UHFFFAOYSA-N
XLogP3.22
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.25
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[6-[3,5-bis[6-[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]hexoxy]phenoxy]hexoxy]-N'-hydroxybenzenecarboximidamide;ethane
CID 142380100
N'-hydroxy-4-[3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]propoxy]benzenecarboximidamide
CID 5480201
4-butoxy-N'-hydroxybenzenecarboximidamide
CID 2255598
1-(6-bromohexoxy)-4-methylsulfanylbenzene
CID 18921861
N'-hydroxy-4-(3-methoxypropoxy)benzenecarboximidamide
CID 76883900
tert-butyl N-[amino-[4-(3-bromopropoxy)phenyl]methylidene]carbamate
CID 165083505
4-(5-fluoropentoxy)-N'-hydroxybenzenecarboximidamide
CID 114280249
[[[4-[5-[4-(N'-acetyloxycarbamimidoyl)phenoxy]pentoxy]phenyl]-aminomethylidene]amino] acetate
CID 85065630
N'-hydroxy-4-(2-pentoxyethoxy)benzenecarboximidamide
CID 61299054
1-(20-bromoicosoxy)-4-methoxybenzene
CID 15444591
1-(9-bromononoxy)-4-methylbenzene
CID 105343245
1-(11-bromoundecoxy)-4-methylbenzene
CID 67541191

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromobutoxy)-N'-methylsulfanylbenzenecarboximidamide?
The IUPAC name of 4-(4-bromobutoxy)-N'-methylsulfanylbenzenecarboximidamide (CID 144860221) is 4-(4-bromobutoxy)-N'-methylsulfanylbenzenecarboximidamide.
What is the SMILES notation for 4-(4-bromobutoxy)-N'-methylsulfanylbenzenecarboximidamide?
The canonical SMILES for 4-(4-bromobutoxy)-N'-methylsulfanylbenzenecarboximidamide is CS/N=C(\N)c1ccc(OCCCCBr)cc1.
What is the InChIKey of 4-(4-bromobutoxy)-N'-methylsulfanylbenzenecarboximidamide?
The InChIKey is SIKSSUNLPPRBOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2OS/c1-17-15-12(14)10-4-6-11(7-5-10)16-9-3-2-8-13/h4-7H,2-3,8-9H2,1H3,(H2,14,15).
What are the key properties of 4-(4-bromobutoxy)-N'-methylsulfanylbenzenecarboximidamide?
4-(4-bromobutoxy)-N'-methylsulfanylbenzenecarboximidamide has a molecular weight of 317.25 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromobutoxy)-N'-methylsulfanylbenzenecarboximidamide is sourced from PubChem (CID 144860221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).